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ENAMINE-ZINC03213709

 MMsINC code: MMs01308512
Type: Neutral
Formula: C13H21N3
SMILES:   n1c(cc(nc1N1CCCCC1CC)C)C
InChI:   InChI=1/C13H21N3/c1-4-12-7-5-6-8-16(12)13-14-10(2)9-11(3)15-13/h9,12H,4-8H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.332 g/mol  logS: -2.7268  SlogP: 2.86234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264642  Sterimol/B1: 2.22683  Sterimol/B2: 2.97526  Sterimol/B3: 5.13614
  Sterimol/B4: 7.06063  Sterimol/L: 12.0219 
 
 Surface and Volume Properties
  Accessible surface: 464.474  Positive charged surface: 348.061  Negative charged surface: 116.413  Volume: 238.75
  Hydrophobic surface: 433.46  Hydrophilic surface: 31.014
 
 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.