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ASINEX-ZINC01909578

 MMsINC code: MMs00259888
Type: Ionized
Formula: C19H23N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1CCCC1
InChI:   InChI=1/C19H22N2O/c22-15(13-20-11-5-6-12-20)14-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-4,7-10,15,22H,5-6,11-14H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.406 g/mol  logS: -3.63881  SlogP: 2.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773694  Sterimol/B1: 2.83959  Sterimol/B2: 3.11218  Sterimol/B3: 3.98157
  Sterimol/B4: 9.12204  Sterimol/L: 14.8927 
 
 Surface and Volume Properties
  Accessible surface: 554.843  Positive charged surface: 377.818  Negative charged surface: 165.918  Volume: 312
  Hydrophobic surface: 511.676  Hydrophilic surface: 43.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00259887
ASINEX-ZINC01909578