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PUBCHEM-ZINC02006654

 MMsINC code: MMs02846644
Type: Neutral
Formula: C18H22N2O
SMILES:   O(C)c1c2c3c(n(c2ccc1)CCCN(C)C)cccc3
InChI:   InChI=1/C18H22N2O/c1-19(2)12-7-13-20-15-9-5-4-8-14(15)18-16(20)10-6-11-17(18)21-3/h4-6,8-11H,7,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.56551  SlogP: 4.0212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598357  Sterimol/B1: 2.38141  Sterimol/B2: 3.87028  Sterimol/B3: 4.69127
  Sterimol/B4: 7.95696  Sterimol/L: 15.9446 
 
 Surface and Volume Properties
  Accessible surface: 552.194  Positive charged surface: 411.984  Negative charged surface: 129.573  Volume: 301.625
  Hydrophobic surface: 547.592  Hydrophilic surface: 4.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02846645
PUBCHEM-ZINC02006654