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KEYORGANICS-ZINC01394120

 MMsINC code: MMs02101895
Type: Neutral
Formula: C14H23N3
SMILES:   n1c(c2CCCc2nc1N(CCC)CCC)C
InChI:   InChI=1/C14H23N3/c1-4-9-17(10-5-2)14-15-11(3)12-7-6-8-13(12)16-14/h4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.359 g/mol  logS: -2.76183  SlogP: 2.90006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898809  Sterimol/B1: 2.11277  Sterimol/B2: 2.7576  Sterimol/B3: 3.60556
  Sterimol/B4: 8.73683  Sterimol/L: 12.7165 
 
 Surface and Volume Properties
  Accessible surface: 512.601  Positive charged surface: 399.866  Negative charged surface: 112.735  Volume: 259.75
  Hydrophobic surface: 448.133  Hydrophilic surface: 64.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.