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PUBCHEM-ZINC02013032

 MMsINC code: MMs02850311
Type: Neutral
Formula: C15H29N5
SMILES:   n1c(nc(nc1NCCCC)NCCCC)CC(C)C
InChI:   InChI=1/C15H29N5/c1-5-7-9-16-14-18-13(11-12(3)4)19-15(20-14)17-10-8-6-2/h12H,5-11H2,1-4H3,(H2,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.432 g/mol  logS: -4.5595  SlogP: 3.49407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501753  Sterimol/B1: 1.969  Sterimol/B2: 3.19136  Sterimol/B3: 3.38574
  Sterimol/B4: 12.422  Sterimol/L: 15.5067 
 
 Surface and Volume Properties
  Accessible surface: 618.3  Positive charged surface: 492.007  Negative charged surface: 126.293  Volume: 309.875
  Hydrophobic surface: 446.032  Hydrophilic surface: 172.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.