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ASINEX-ZINC04964487

 MMsINC code: MMs00413922
Type: Neutral
Formula: C17H20N4O
SMILES:   O=C(NCCCNc1nc2c(cc1C#N)cccc2C)CC
InChI:   InChI=1/C17H20N4O/c1-3-15(22)19-8-5-9-20-17-14(11-18)10-13-7-4-6-12(2)16(13)21-17/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=42.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -3.17601  SlogP: 2.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106033  Sterimol/B1: 2.37645  Sterimol/B2: 2.51043  Sterimol/B3: 4.18718
  Sterimol/B4: 7.64224  Sterimol/L: 19.0175 
 
 Surface and Volume Properties
  Accessible surface: 593.541  Positive charged surface: 389.593  Negative charged surface: 197.696  Volume: 302
  Hydrophobic surface: 420.405  Hydrophilic surface: 173.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.