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NCID-ZINC01723490

 MMsINC code: MMs02347759
Type: Tautomer
Formula: C15H34N3+3
SMILES:   [NH2+](C(CC[NH+]1CCCCC1)C[NH+]1CCCCC1)C
InChI:   InChI=1/C15H31N3/c1-16-15(14-18-11-6-3-7-12-18)8-13-17-9-4-2-5-10-17/h15-16H,2-14H2,1H3/p+3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.458 g/mol  logS: -0.79016  SlogP: -1.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828478  Sterimol/B1: 1.969  Sterimol/B2: 2.46037  Sterimol/B3: 5.06123
  Sterimol/B4: 6.04537  Sterimol/L: 16.9466 
 
 Surface and Volume Properties
  Accessible surface: 549.593  Positive charged surface: 503.152  Negative charged surface: 46.441  Volume: 302.625
  Hydrophobic surface: 471.18  Hydrophilic surface: 78.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02347758
NCID-ZINC01723490