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NCID-ZINC01580320

 MMsINC code: MMs02237947
Type: Neutral
Formula: C16H23NO
SMILES:   OC1Cc2c(CC1NC1CCCCC1)cccc2
InChI:   InChI=1/C16H23NO/c18-16-11-13-7-5-4-6-12(13)10-15(16)17-14-8-2-1-3-9-14/h4-7,14-18H,1-3,8-11H2/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.63932  SlogP: 2.43694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990095  Sterimol/B1: 2.57227  Sterimol/B2: 3.51803  Sterimol/B3: 3.60205
  Sterimol/B4: 5.36818  Sterimol/L: 14.9613 
 
 Surface and Volume Properties
  Accessible surface: 490.71  Positive charged surface: 356.848  Negative charged surface: 133.862  Volume: 262.875
  Hydrophobic surface: 438.643  Hydrophilic surface: 52.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02237948
NCID-ZINC01580320