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ENAMINE-ZINC04657430

 MMsINC code: MMs01550834
Type: Neutral
Formula: C19H23NO
SMILES:   O(Cc1ccccc1)c1ccccc1CNC1CCCC1
InChI:   InChI=1/C19H23NO/c1-2-8-16(9-3-1)15-21-19-13-7-4-10-17(19)14-20-18-11-5-6-12-18/h1-4,7-10,13,18,20H,5-6,11-12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.89958  SlogP: 4.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131414  Sterimol/B1: 2.55881  Sterimol/B2: 3.45015  Sterimol/B3: 3.72058
  Sterimol/B4: 11.3677  Sterimol/L: 12.2859 
 
 Surface and Volume Properties
  Accessible surface: 563.817  Positive charged surface: 377.852  Negative charged surface: 185.965  Volume: 302.625
  Hydrophobic surface: 544.802  Hydrophilic surface: 19.015
 
 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


MMs01550835
ENAMINE-ZINC04657430