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ASINEX-ZINC01778374

 MMsINC code: MMs00257065
Type: Neutral
Formula: C21H25NO
SMILES:   O=C(CCCCN1CC(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO/c23-21(19-11-5-2-6-12-19)13-7-8-15-22-16-14-20(17-22)18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -3.92768  SlogP: 4.5291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277834  Sterimol/B1: 2.59005  Sterimol/B2: 3.90091  Sterimol/B3: 4.05182
  Sterimol/B4: 4.61594  Sterimol/L: 21.2456 
 
 Surface and Volume Properties
  Accessible surface: 627.625  Positive charged surface: 410.676  Negative charged surface: 216.949  Volume: 335.375
  Hydrophobic surface: 591.734  Hydrophilic surface: 35.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00257066
ASINEX-ZINC01778374