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IBS-ZINC05186123

 MMsINC code: MMs01928344
Type: Ionized
Formula: C22H23N2O2+
SMILES:   O=C1CC[NH+](CC(=O)c2c3c([nH]c2)cccc3)C(C1C)c1ccccc1
InChI:   InChI=1/C22H22N2O2/c1-15-20(25)11-12-24(22(15)16-7-3-2-4-8-16)14-21(26)18-13-23-19-10-6-5-9-17(18)19/h2-10,13,15,22-23H,11-12,14H2,1H3/p+1/t15-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.438 g/mol  logS: -4.06689  SlogP: 2.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196636  Sterimol/B1: 2.70681  Sterimol/B2: 5.1749  Sterimol/B3: 5.52842
  Sterimol/B4: 6.18996  Sterimol/L: 15.8478 
 
 Surface and Volume Properties
  Accessible surface: 580.569  Positive charged surface: 358.584  Negative charged surface: 218.659  Volume: 350.5
  Hydrophobic surface: 457.856  Hydrophilic surface: 122.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01928343
IBS-ZINC05186123