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CHEMSTAR-ZINC04122193

 MMsINC code: MMs01107018
Type: Ionized
Formula: C31H32N3O2+
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc
1
InChI:   InChI=1/C31H31N3O2/c35-31(27-12-7-13-30(22-27)36-24-26-10-5-2-6-11-26)32-28-14-16-29(17-15-28)34-20-18-33(19-21-34)23-25-8-3-1-4-9-25/h1-17,22H,18-21,23-24H2,(H,32,35)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.616 g/mol  logS: -6.8908  SlogP: 4.9558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249827  Sterimol/B1: 3.95063  Sterimol/B2: 3.99468  Sterimol/B3: 5.03048
  Sterimol/B4: 5.6609  Sterimol/L: 27.2694 
 
 Surface and Volume Properties
  Accessible surface: 860.025  Positive charged surface: 552.355  Negative charged surface: 307.67  Volume: 495.875
  Hydrophobic surface: 780.688  Hydrophilic surface: 79.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs01107017
CHEMSTAR-ZINC04122193