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PUBCHEM-ZINC06390510

 MMsINC code: MMs03702426
Type: Neutral
Formula: C19H25N3
SMILES:   n1cc(ccc1C(N1CCNCC1)c1cc(ccc1C)C)C
InChI:   InChI=1/C19H25N3/c1-14-4-6-16(3)17(12-14)19(22-10-8-20-9-11-22)18-7-5-15(2)13-21-18/h4-7,12-13,19-20H,8-11H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -2.9431  SlogP: 3.09696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32106  Sterimol/B1: 2.19034  Sterimol/B2: 3.65311  Sterimol/B3: 7.10387
  Sterimol/B4: 8.14694  Sterimol/L: 13.1092 
 
 Surface and Volume Properties
  Accessible surface: 558.792  Positive charged surface: 412.918  Negative charged surface: 145.875  Volume: 317.25
  Hydrophobic surface: 524.987  Hydrophilic surface: 33.805
 
 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


MMs03702427
PUBCHEM-ZINC06390510