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COMGENEX-ZINC06690649

 MMsINC code: MMs01186119
Type: Neutral
Formula: C20H25N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)C1N(CCC1)C(=O)C1CCCC1
InChI:   InChI=1/C20H25N3O3/c1-2-22-16-10-9-14(20(25)26)12-15(16)21-18(22)17-8-5-11-23(17)19(24)13-6-3-4-7-13/h9-10,12-13,17H,2-8,11H2,1H3,(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.75884  SlogP: 3.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210121  Sterimol/B1: 2.27941  Sterimol/B2: 3.61148  Sterimol/B3: 7.09214
  Sterimol/B4: 7.63752  Sterimol/L: 15.8527 
 
 Surface and Volume Properties
  Accessible surface: 614.698  Positive charged surface: 431.458  Negative charged surface: 183.241  Volume: 348.25
  Hydrophobic surface: 473.813  Hydrophilic surface: 140.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01186120
COMGENEX-ZINC06690649