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PUBCHEM-ZINC06419048

 MMsINC code: MMs03720323
Type: Neutral
Formula: C19H25N3
SMILES:   n1cc(ccc1C(N1CCNCC1)c1cc(ccc1)C)CC
InChI:   InChI=1/C19H25N3/c1-3-16-7-8-18(21-14-16)19(22-11-9-20-10-12-22)17-6-4-5-15(2)13-17/h4-8,13-14,19-20H,3,9-12H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.428 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: 0.141377  Sterimol/B1: 3.28175  Sterimol/B2: 4.62965  Sterimol/B3: 5.31586
  Sterimol/B4: 7.23084  Sterimol/L: 14.4492 
 
 Surface and Volume Properties
  Accessible surface: 575.97  Positive charged surface: 431.671  Negative charged surface: 144.299  Volume: 317.75
  Hydrophobic surface: 520.408  Hydrophilic surface: 55.562
 
 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


MMs03720324
PUBCHEM-ZINC06419048