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ASINEX-ZINC04104349

 MMsINC code: MMs00303917
Type: Neutral
Formula: C20H21NO
SMILES:   Oc1ccccc1C(N1CCCCC1)C#Cc1ccccc1
InChI:   InChI=1/C20H21NO/c22-20-12-6-5-11-18(20)19(21-15-7-2-8-16-21)14-13-17-9-3-1-4-10-17/h1,3-6,9-12,19,22H,2,7-8,15-16H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.394 g/mol  logS: -4.34467  SlogP: 4.06641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112406  Sterimol/B1: 3.52437  Sterimol/B2: 4.55488  Sterimol/B3: 5.10062
  Sterimol/B4: 7.08119  Sterimol/L: 14.7253 
 
 Surface and Volume Properties
  Accessible surface: 572.416  Positive charged surface: 367.443  Negative charged surface: 204.973  Volume: 307.125
  Hydrophobic surface: 529.448  Hydrophilic surface: 42.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00303918
ASINEX-ZINC04104349