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ASINEX-ZINC04388406

 MMsINC code: MMs00332172
Type: Neutral
Formula: C21H32N6O
SMILES:   O(C)c1ccccc1C(N1CCN(CC1)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C21H32N6O/c1-3-25-13-15-26(16-14-25)20(18-11-7-8-12-19(18)28-2)21-22-23-24-27(21)17-9-5-4-6-10-17/h7-8,11-12,17,20H,3-6,9-10,13-16H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=95.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -2.5961  SlogP: 3.1048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123444  Sterimol/B1: 3.05627  Sterimol/B2: 3.48258  Sterimol/B3: 5.97613
  Sterimol/B4: 9.58975  Sterimol/L: 15.6264 
 
 Surface and Volume Properties
  Accessible surface: 627.86  Positive charged surface: 457.616  Negative charged surface: 137.586  Volume: 390.5
  Hydrophobic surface: 576.837  Hydrophilic surface: 51.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00332173
ASINEX-ZINC04388406