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CHEMBRIDGE-ZINC04988858

 MMsINC code: MMs00820942
Type: Neutral
Formula: C15H30N2+2
SMILES:   [NH+](CC=1C2CC(CC=1)C2(C)C)(CC[NH+](C)C)C
InChI:   InChI=1/C15H28N2/c1-15(2)13-7-6-12(14(15)10-13)11-17(5)9-8-16(3)4/h6,13-14H,7-11H2,1-5H3/p+2/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=80.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -2.55314  SlogP: -0.362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977008  Sterimol/B1: 2.51759  Sterimol/B2: 3.41538  Sterimol/B3: 4.20335
  Sterimol/B4: 5.89644  Sterimol/L: 15.7736 
 
 Surface and Volume Properties
  Accessible surface: 524.359  Positive charged surface: 415.106  Negative charged surface: 44.7937  Volume: 285.875
  Hydrophobic surface: 400.939  Hydrophilic surface: 123.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs00820943
CHEMBRIDGE-ZINC04988858


MMs00820944
CHEMBRIDGE-ZINC04988858