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PUBCHEM-ZINC02046386

 MMsINC code: MMs02864975
Type: Neutral
Formula: C17H21NO
SMILES:   OC(CN(Cc1ccccc1)CC)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-2-18(13-15-9-5-3-6-10-15)14-17(19)16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.1489  SlogP: 3.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988666  Sterimol/B1: 2.36517  Sterimol/B2: 3.4745  Sterimol/B3: 3.64517
  Sterimol/B4: 6.65079  Sterimol/L: 16.033 
 
 Surface and Volume Properties
  Accessible surface: 521.408  Positive charged surface: 316.151  Negative charged surface: 205.257  Volume: 278.375
  Hydrophobic surface: 463.007  Hydrophilic surface: 58.401
 
 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


MMs02864976
PUBCHEM-ZINC02046386