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CHEMBRIDGE-ZINC00757562

 MMsINC code: MMs00644092
Type: Neutral
Formula: C19H25NO2
SMILES:   O(C)c1ccc(cc1)CC(NCCc1ccc(OC)cc1)C
InChI:   InChI=1/C19H25NO2/c1-15(14-17-6-10-19(22-3)11-7-17)20-13-12-16-4-8-18(21-2)9-5-16/h4-11,15,20H,12-14H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -3.44419  SlogP: 3.46704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672253  Sterimol/B1: 2.11444  Sterimol/B2: 3.76548  Sterimol/B3: 3.9261
  Sterimol/B4: 9.95131  Sterimol/L: 16.6666 
 
 Surface and Volume Properties
  Accessible surface: 604.95  Positive charged surface: 436.57  Negative charged surface: 168.38  Volume: 322.625
  Hydrophobic surface: 559.553  Hydrophilic surface: 45.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00644093
CHEMBRIDGE-ZINC00757562