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PUBCHEM-ZINC03695331

 MMsINC code: MMs03045674
Type: Neutral
Formula: C16H21N3
SMILES:   n1n(c2NCCc2c1CCCC)-c1cc(ccc1)C
InChI:   InChI=1/C16H21N3/c1-3-4-8-15-14-9-10-17-16(14)19(18-15)13-7-5-6-12(2)11-13/h5-7,11,17H,3-4,8-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.365 g/mol  logS: -3.8499  SlogP: 3.49126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809458  Sterimol/B1: 2.64043  Sterimol/B2: 2.8587  Sterimol/B3: 4.32628
  Sterimol/B4: 7.96324  Sterimol/L: 15.2957 
 
 Surface and Volume Properties
  Accessible surface: 533.87  Positive charged surface: 381.095  Negative charged surface: 152.775  Volume: 274.375
  Hydrophobic surface: 463.945  Hydrophilic surface: 69.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.