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SPECS-ZINC00375825

 MMsINC code: MMs03932884
Type: Neutral
Formula: C20H22N4O
SMILES:   O=C(NC1CCCCCC1)\C(=C\c1c[nH]nc1-c1ccccc1)\C#N
InChI:   InChI=1/C20H22N4O/c21-13-16(20(25)23-18-10-6-1-2-7-11-18)12-17-14-22-24-19(17)15-8-4-3-5-9-15/h3-5,8-9,12,14,18H,1-2,6-7,10-11H2,(H,22,24)(H,23,25)/b16-12+

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Potential Energy
Epot(MMFF94)=85.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -5.24137  SlogP: 3.82268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341197  Sterimol/B1: 2.51566  Sterimol/B2: 3.32047  Sterimol/B3: 3.36914
  Sterimol/B4: 8.57863  Sterimol/L: 17.3176 
 
 Surface and Volume Properties
  Accessible surface: 608.502  Positive charged surface: 369.498  Negative charged surface: 239.004  Volume: 334.5
  Hydrophobic surface: 438.812  Hydrophilic surface: 169.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.