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CHEMDIV-ZINC02947731

 MMsINC code: MMs00896505
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)CC(=O)NCCCN2C(CCCC2C)C)C(=C1)C
InChI:   InChI=1/C23H31N5O2/c1-16-8-6-9-17(2)26(16)13-7-12-24-22(30)15-27-20-11-5-4-10-19(20)23-25-21(29)14-18(3)28(23)27/h4-5,10-11,14,16-17H,6-9,12-13,15H2,1-3H3,(H,24,30)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -4.2667  SlogP: 2.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484  Sterimol/B1: 2.60779  Sterimol/B2: 2.9944  Sterimol/B3: 4.95273
  Sterimol/B4: 8.88567  Sterimol/L: 18.8776 
 
 Surface and Volume Properties
  Accessible surface: 705.553  Positive charged surface: 461.739  Negative charged surface: 243.814  Volume: 406.625
  Hydrophobic surface: 545.443  Hydrophilic surface: 160.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00896506
CHEMDIV-ZINC02947731