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ENAMINE-ZINC03176592

 MMsINC code: MMs01295978
Type: Neutral
Formula: C17H20N4O2
SMILES:   O1CCN(CC1)CCC(=O)N\N=C\c1cc2c(nccc2)cc1
InChI:   InChI=1/C17H20N4O2/c22-17(5-7-21-8-10-23-11-9-21)20-19-13-14-3-4-16-15(12-14)2-1-6-18-16/h1-4,6,12-13H,5,7-11H2,(H,20,22)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -2.43008  SlogP: 1.4072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013284  Sterimol/B1: 2.95375  Sterimol/B2: 3.15277  Sterimol/B3: 3.30064
  Sterimol/B4: 4.90932  Sterimol/L: 20.4625 
 
 Surface and Volume Properties
  Accessible surface: 591.922  Positive charged surface: 435.956  Negative charged surface: 150.431  Volume: 305.25
  Hydrophobic surface: 476.12  Hydrophilic surface: 115.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01295979
ENAMINE-ZINC03176592