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CHEMBRIDGE-ZINC04987872

 MMsINC code: MMs00820527
Type: Ionized
Formula: C21H25N2O+
SMILES:   OCCN1CC[NH+](CC1)Cc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C21H24N2O/c24-14-13-22-9-11-23(12-10-22)16-21-19-7-3-1-5-17(19)15-18-6-2-4-8-20(18)21/h1-8,15,24H,9-14,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.83189  SlogP: 1.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146311  Sterimol/B1: 2.59629  Sterimol/B2: 2.93026  Sterimol/B3: 4.79541
  Sterimol/B4: 9.7091  Sterimol/L: 14.084 
 
 Surface and Volume Properties
  Accessible surface: 578.631  Positive charged surface: 392.28  Negative charged surface: 171.059  Volume: 338.125
  Hydrophobic surface: 522.364  Hydrophilic surface: 56.267
 
 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: 1
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Parent related molecule:


MMs00820526
CHEMBRIDGE-ZINC04987872