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CHEMDIV-ZINC06767914

 MMsINC code: MMs01017479
Type: Neutral
Formula: C14H23N3
SMILES:   n1c(cc(nc1CCC)N1CC(CCC1)C)C
InChI:   InChI=1/C14H23N3/c1-4-6-13-15-12(3)9-14(16-13)17-8-5-7-11(2)10-17/h9,11H,4-8,10H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.359 g/mol  logS: -2.505  SlogP: 2.97379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591292  Sterimol/B1: 2.23859  Sterimol/B2: 3.0342  Sterimol/B3: 3.03823
  Sterimol/B4: 8.48955  Sterimol/L: 13.4243 
 
 Surface and Volume Properties
  Accessible surface: 507.993  Positive charged surface: 391.975  Negative charged surface: 116.018  Volume: 257
  Hydrophobic surface: 435.285  Hydrophilic surface: 72.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.