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PUBCHEM-ZINC01996713

 MMsINC code: MMs02839612
Type: Neutral
Formula: C20H24N2O
SMILES:   O(C)c1cc2n(c3c(c2cc1)cccc3)CC1CCN(CC1)C
InChI:   InChI=1/C20H24N2O/c1-21-11-9-15(10-12-21)14-22-19-6-4-3-5-17(19)18-8-7-16(23-2)13-20(18)22/h3-8,13,15H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.99245  SlogP: 4.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103428  Sterimol/B1: 2.24065  Sterimol/B2: 4.53756  Sterimol/B3: 5.04377
  Sterimol/B4: 8.21897  Sterimol/L: 14.99 
 
 Surface and Volume Properties
  Accessible surface: 565.106  Positive charged surface: 419.163  Negative charged surface: 134.976  Volume: 323.125
  Hydrophobic surface: 552.559  Hydrophilic surface: 12.547
 
 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


MMs02839613
PUBCHEM-ZINC01996713