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COMGENEX-ZINC04630696

 MMsINC code: MMs01152810
Type: Neutral
Formula: C20H24N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1n(ccc1C#N)-c1ccc(cc1C)C
InChI:   InChI=1/C20H24N4O2/c1-15-3-4-18(16(2)13-15)24-7-5-17(14-21)19(24)20(25)22-6-8-23-9-11-26-12-10-23/h3-5,7,13H,6,8-12H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.01971  SlogP: 2.02782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133825  Sterimol/B1: 1.969  Sterimol/B2: 3.62458  Sterimol/B3: 4.76764
  Sterimol/B4: 12.0281  Sterimol/L: 14.9814 
 
 Surface and Volume Properties
  Accessible surface: 640.427  Positive charged surface: 446.27  Negative charged surface: 194.157  Volume: 354.75
  Hydrophobic surface: 508.458  Hydrophilic surface: 131.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01152811
COMGENEX-ZINC04630696