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CHEMBRIDGE-ZINC04948955

 MMsINC code: MMs00812972
Type: Neutral
Formula: C15H23NO
SMILES:   OCC1CCCN(C1)Cc1ccc(cc1)CC
InChI:   InChI=1/C15H23NO/c1-2-13-5-7-14(8-6-13)10-16-9-3-4-15(11-16)12-17/h5-8,15,17H,2-4,9-12H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.67164  SlogP: 2.71967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666708  Sterimol/B1: 3.3955  Sterimol/B2: 3.53223  Sterimol/B3: 3.55421
  Sterimol/B4: 4.56239  Sterimol/L: 16.7064 
 
 Surface and Volume Properties
  Accessible surface: 499.747  Positive charged surface: 379.128  Negative charged surface: 120.619  Volume: 257.75
  Hydrophobic surface: 420.577  Hydrophilic surface: 79.17
 
 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


MMs00812973
CHEMBRIDGE-ZINC04948955