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ASINEX-ZINC03998636

 MMsINC code: MMs00295346
Type: Neutral
Formula: C22H31N3O3
SMILES:   O1CCN(CC1)c1cc(NC(C)C23CC4CC(C2)CC(C3)C4)c([N+](=O)[O-])cc1
InChI:   InChI=1/C22H31N3O3/c1-15(22-12-16-8-17(13-22)10-18(9-16)14-22)23-20-11-19(2-3-21(20)25(26)27)24-4-6-28-7-5-24/h2-3,11,15-18,23H,4-10,12-14H2,1H3/t15-,16-,17+,18-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=188.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -6.23539  SlogP: 4.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095087  Sterimol/B1: 1.969  Sterimol/B2: 4.78294  Sterimol/B3: 6.58704
  Sterimol/B4: 6.70752  Sterimol/L: 16.6415 
 
 Surface and Volume Properties
  Accessible surface: 613.661  Positive charged surface: 443.319  Negative charged surface: 170.343  Volume: 371.875
  Hydrophobic surface: 501.114  Hydrophilic surface: 112.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.