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PUBCHEM-ZINC06247189

 MMsINC code: MMs03636852
Type: Neutral
Formula: C19H25N3
SMILES:   n1cc(ccc1C(N1CCNCC1)c1ccc(cc1)CC)C
InChI:   InChI=1/C19H25N3/c1-3-16-5-7-17(8-6-16)19(22-12-10-20-11-13-22)18-9-4-15(2)14-21-18/h4-9,14,19-20H,3,10-13H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -2.9844  SlogP: 3.04249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15023  Sterimol/B1: 2.82491  Sterimol/B2: 4.77996  Sterimol/B3: 5.65567
  Sterimol/B4: 7.52909  Sterimol/L: 13.8358 
 
 Surface and Volume Properties
  Accessible surface: 570.654  Positive charged surface: 432.373  Negative charged surface: 138.281  Volume: 316.625
  Hydrophobic surface: 514.975  Hydrophilic surface: 55.679
 
 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


MMs03636853
PUBCHEM-ZINC06247189