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ASINEX-ZINC00301547

 MMsINC code: MMs00113937
Type: Ionized
Formula: C22H23N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C22H22N2O/c25-18(15-23-14-17-8-2-1-3-9-17)16-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-13,18,23,25H,14-16H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.439 g/mol  logS: -4.72338  SlogP: 3.4518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756984  Sterimol/B1: 2.19202  Sterimol/B2: 5.34316  Sterimol/B3: 5.44546
  Sterimol/B4: 6.39013  Sterimol/L: 16.605 
 
 Surface and Volume Properties
  Accessible surface: 618.835  Positive charged surface: 373.918  Negative charged surface: 233.821  Volume: 349.375
  Hydrophobic surface: 571.884  Hydrophilic surface: 46.951
 
 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:


MMs00113936
ASINEX-ZINC00301547