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ASINEX-ZINC01333228

 MMsINC code: MMs00238227
Type: Neutral
Formula: C22H27N5O
SMILES:   O(C)c1ccccc1C(N1CCCc2c1cccc2)c1nnnn1C(C)(C)C
InChI:   InChI=1/C22H27N5O/c1-22(2,3)27-21(23-24-25-27)20(17-12-6-8-14-19(17)28-4)26-15-9-11-16-10-5-7-13-18(16)26/h5-8,10,12-14,20H,9,11,15H2,1-4H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=182.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -3.94215  SlogP: 4.38587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43361  Sterimol/B1: 4.09697  Sterimol/B2: 4.82947  Sterimol/B3: 6.27121
  Sterimol/B4: 6.32821  Sterimol/L: 13.294 
 
 Surface and Volume Properties
  Accessible surface: 576.97  Positive charged surface: 371.755  Negative charged surface: 172.906  Volume: 372.25
  Hydrophobic surface: 507.033  Hydrophilic surface: 69.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.