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NCID-ZINC01606530

 MMsINC code: MMs02258494
Type: Tautomer
Formula: C14H21N3
SMILES:   N1CCCN=C1c1ccc(NCC(C)C)cc1
InChI:   InChI=1/C14H21N3/c1-11(2)10-17-13-6-4-12(5-7-13)14-15-8-3-9-16-14/h4-7,11,17H,3,8-10H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -2.5036  SlogP: 2.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260015  Sterimol/B1: 2.39535  Sterimol/B2: 2.57031  Sterimol/B3: 3.61596
  Sterimol/B4: 5.37747  Sterimol/L: 16.627 
 
 Surface and Volume Properties
  Accessible surface: 497.245  Positive charged surface: 378.16  Negative charged surface: 119.085  Volume: 251.875
  Hydrophobic surface: 403.01  Hydrophilic surface: 94.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02258493
NCID-ZINC01606530