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PUBCHEM-ZINC06247183

 MMsINC code: MMs03636844
Type: Neutral
Formula: C19H25N3
SMILES:   n1ccccc1CC(N1CCNCC1)c1ccc(cc1)CC
InChI:   InChI=1/C19H25N3/c1-2-16-6-8-17(9-7-16)19(22-13-11-20-12-14-22)15-18-5-3-4-10-21-18/h3-10,19-20H,2,11-15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -2.8854  SlogP: 2.92844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153729  Sterimol/B1: 2.8861  Sterimol/B2: 3.41074  Sterimol/B3: 4.27523
  Sterimol/B4: 7.28151  Sterimol/L: 16.0866 
 
 Surface and Volume Properties
  Accessible surface: 566.814  Positive charged surface: 424.78  Negative charged surface: 142.033  Volume: 316
  Hydrophobic surface: 505.22  Hydrophilic surface: 61.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03636845
PUBCHEM-ZINC06247183