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PUBCHEM-ZINC02177857

 MMsINC code: MMs02881539
Type: Neutral
Formula: C31H33N5O2
SMILES:   O1CCN(CC1)Cc1ccc(N2C(N(N=C2C(=O)C)c2cc(C)c(cc2)C)c2c3c([nH]c
2)cccc3)cc1
InChI:   InChI=1/C31H33N5O2/c1-21-8-11-26(18-22(21)2)36-31(28-19-32-29-7-5-4-6-27(28)29)35(30(33-36)23(3)37)25-12-9-24(10-13-25)20-34-14-16-38-17-15-34/h4-13,18-19,31-32H,14-17,20H2,1-3H3/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.638 g/mol  logS: -6.70933  SlogP: 5.90674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661452  Sterimol/B1: 2.71198  Sterimol/B2: 4.2533  Sterimol/B3: 5.50181
  Sterimol/B4: 9.2563  Sterimol/L: 20.0185 
 
 Surface and Volume Properties
  Accessible surface: 784.798  Positive charged surface: 541.579  Negative charged surface: 242.373  Volume: 506.25
  Hydrophobic surface: 693.164  Hydrophilic surface: 91.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02881540
PUBCHEM-ZINC02177857