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ASINEX-ZINC03093076

 MMsINC code: MMs00285701
Type: Neutral
Formula: C23H31N3O3
SMILES:   O=C(N(Cc1ccc([N+](=O)[O-])cc1)C(CCCN(CC)CC)C)c1ccccc1
InChI:   InChI=1/C23H31N3O3/c1-4-24(5-2)17-9-10-19(3)25(23(27)21-11-7-6-8-12-21)18-20-13-15-22(16-14-20)26(28)29/h6-8,11-16,19H,4-5,9-10,17-18H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=394.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -5.26621  SlogP: 5.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105361  Sterimol/B1: 2.39307  Sterimol/B2: 5.99938  Sterimol/B3: 6.17801
  Sterimol/B4: 6.23578  Sterimol/L: 17.8813 
 
 Surface and Volume Properties
  Accessible surface: 679.334  Positive charged surface: 411.723  Negative charged surface: 267.61  Volume: 400.5
  Hydrophobic surface: 504.992  Hydrophilic surface: 174.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00285702
ASINEX-ZINC03093076