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PUBCHEM-ZINC02006657

 MMsINC code: MMs02846650
Type: Neutral
Formula: C19H24N2O
SMILES:   O(C)c1cc2c3c(n(c2cc1)CCN(CC)CC)cccc3
InChI:   InChI=1/C19H24N2O/c1-4-20(5-2)12-13-21-18-9-7-6-8-16(18)17-14-15(22-3)10-11-19(17)21/h6-11,14H,4-5,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -4.01816  SlogP: 4.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074485  Sterimol/B1: 2.3514  Sterimol/B2: 4.80231  Sterimol/B3: 5.94691
  Sterimol/B4: 6.00255  Sterimol/L: 14.662 
 
 Surface and Volume Properties
  Accessible surface: 572.287  Positive charged surface: 387.922  Negative charged surface: 172.608  Volume: 317.75
  Hydrophobic surface: 518.15  Hydrophilic surface: 54.137
 
 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


MMs02846651
PUBCHEM-ZINC02006657