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CHEMBRIDGE-ZINC04991310

 MMsINC code: MMs00823227
Type: Neutral
Formula: C18H23NO2
SMILES:   O(CC(O)CN(Cc1ccccc1)CC)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-2-19(13-16-9-5-3-6-10-16)14-17(20)15-21-18-11-7-4-8-12-18/h3-12,17,20H,2,13-15H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.22572  SlogP: 3.2148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487155  Sterimol/B1: 2.30777  Sterimol/B2: 2.35683  Sterimol/B3: 4.71367
  Sterimol/B4: 7.48195  Sterimol/L: 17.9561 
 
 Surface and Volume Properties
  Accessible surface: 574.273  Positive charged surface: 361.991  Negative charged surface: 212.282  Volume: 304.5
  Hydrophobic surface: 504.14  Hydrophilic surface: 70.133
 
 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


MMs00823228
CHEMBRIDGE-ZINC04991310