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ASINEX-ZINC04488637

 MMsINC code: MMs00342455
Type: Neutral
Formula: C20H22N2O
SMILES:   O(CC=C)c1ccc(cc1)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H22N2O/c1-2-13-23-18-9-7-16(8-10-18)14-21-12-11-17-15-22-20-6-4-3-5-19(17)20/h2-10,15,21-22H,1,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -3.79126  SlogP: 4.33137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204072  Sterimol/B1: 2.95808  Sterimol/B2: 3.46262  Sterimol/B3: 4.34549
  Sterimol/B4: 4.94662  Sterimol/L: 21.3593 
 
 Surface and Volume Properties
  Accessible surface: 621.699  Positive charged surface: 393.193  Negative charged surface: 224.466  Volume: 325.25
  Hydrophobic surface: 485.288  Hydrophilic surface: 136.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00342456
ASINEX-ZINC04488637