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COMGENEX-ZINC06688734

 MMsINC code: MMs01183742
Type: Neutral
Formula: C17H27N3O2
SMILES:   O1CCCC1C(=O)N(CC1CCCCC1)Cc1nccn1C
InChI:   InChI=1/C17H27N3O2/c1-19-10-9-18-16(19)13-20(12-14-6-3-2-4-7-14)17(21)15-8-5-11-22-15/h9-10,14-15H,2-8,11-13H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -2.62446  SlogP: 3.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844989  Sterimol/B1: 2.97973  Sterimol/B2: 3.92008  Sterimol/B3: 5.86649
  Sterimol/B4: 6.66362  Sterimol/L: 13.7289 
 
 Surface and Volume Properties
  Accessible surface: 546.853  Positive charged surface: 436.775  Negative charged surface: 110.079  Volume: 310
  Hydrophobic surface: 475.267  Hydrophilic surface: 71.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.