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PUBCHEM-ZINC02010886

 MMsINC code: MMs02849039
Type: Neutral
Formula: C18H21NO
SMILES:   O(CCNC)C1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C18H21NO/c1-19-12-13-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-9,18-19H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -3.88172  SlogP: 3.20604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171002  Sterimol/B1: 2.9731  Sterimol/B2: 4.21909  Sterimol/B3: 4.69343
  Sterimol/B4: 7.83674  Sterimol/L: 12.6956 
 
 Surface and Volume Properties
  Accessible surface: 511.466  Positive charged surface: 369.833  Negative charged surface: 141.633  Volume: 283.125
  Hydrophobic surface: 490.217  Hydrophilic surface: 21.249
 
 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


MMs02849040
PUBCHEM-ZINC02010886