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PUBCHEM-ZINC04158314

 MMsINC code: MMs03095046
Type: Neutral
Formula: C31H34N6O2
SMILES:   O=C1Nc2c(N1C1CCN(CC1)C(=O)CC(c1ccc(N(C)C)cc1)c1n3c(nc1)C(=CC
=C3)C)cccc2
InChI:   InChI=1/C31H34N6O2/c1-21-7-6-16-36-28(20-32-30(21)36)25(22-10-12-23(13-11-22)34(2)3)19-29(38)35-17-14-24(15-18-35)37-27-9-5-4-8-26(27)33-31(37)39/h4-13,16,20,24-25H,14-15,17-19H2,1-3H3,(H,33,39)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.653 g/mol  logS: -4.80139  SlogP: 5.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933505  Sterimol/B1: 2.44267  Sterimol/B2: 2.46791  Sterimol/B3: 6.36792
  Sterimol/B4: 12.0387  Sterimol/L: 21.4815 
 
 Surface and Volume Properties
  Accessible surface: 844.123  Positive charged surface: 590.475  Negative charged surface: 253.648  Volume: 514.625
  Hydrophobic surface: 748.26  Hydrophilic surface: 95.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.