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CHEMBRIDGE-ZINC03002201

 MMsINC code: MMs00750575
Type: Neutral
Formula: C17H21NO
SMILES:   O(CCNCc1ccccc1)c1ccc(cc1C)C
InChI:   InChI=1/C17H21NO/c1-14-8-9-17(15(2)12-14)19-11-10-18-13-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.60449  SlogP: 3.73844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837255  Sterimol/B1: 3.00771  Sterimol/B2: 3.85675  Sterimol/B3: 4.95418
  Sterimol/B4: 5.12939  Sterimol/L: 16.1075 
 
 Surface and Volume Properties
  Accessible surface: 550.525  Positive charged surface: 359.608  Negative charged surface: 190.917  Volume: 281.375
  Hydrophobic surface: 535.928  Hydrophilic surface: 14.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00750576
CHEMBRIDGE-ZINC03002201