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PUBCHEM-ZINC06870344

 MMsINC code: MMs03884136
Type: Neutral
Formula: C19H24N2O
SMILES:   O(CC)c1ccc(cc1)Cc1ccc(N2CCNCC2)cc1
InChI:   InChI=1/C19H24N2O/c1-2-22-19-9-5-17(6-10-19)15-16-3-7-18(8-4-16)21-13-11-20-12-14-21/h3-10,20H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.72204  SlogP: 3.08567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849534  Sterimol/B1: 2.31306  Sterimol/B2: 3.42597  Sterimol/B3: 4.66159
  Sterimol/B4: 7.44934  Sterimol/L: 17.176 
 
 Surface and Volume Properties
  Accessible surface: 586.462  Positive charged surface: 435.05  Negative charged surface: 151.412  Volume: 314.25
  Hydrophobic surface: 511.81  Hydrophilic surface: 74.652
 
 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


MMs03884137
PUBCHEM-ZINC06870344