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PUBCHEM-ZINC03955968

 MMsINC code: MMs03085450
Type: Neutral
Formula: C14H21N3
SMILES:   n1ccccc1N1CC2(CCC1)CCNCC2
InChI:   InChI=1/C14H21N3/c1-2-8-16-13(4-1)17-11-3-5-14(12-17)6-9-15-10-7-14/h1-2,4,8,15H,3,5-7,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -1.188  SlogP: 2.0516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128107  Sterimol/B1: 3.3374  Sterimol/B2: 4.04475  Sterimol/B3: 4.16383
  Sterimol/B4: 4.63646  Sterimol/L: 13.4013 
 
 Surface and Volume Properties
  Accessible surface: 449.354  Positive charged surface: 359.181  Negative charged surface: 90.1735  Volume: 242.625
  Hydrophobic surface: 405.924  Hydrophilic surface: 43.43
 
 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


MMs03085451
PUBCHEM-ZINC03955968