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CHEMBRIDGE-ZINC00757483

 MMsINC code: MMs00644073
Type: Tautomer
Formula: C17H29N3+2
SMILES:   [NH+]1(CCC[NH+](CC1)C)C\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H27N3/c1-18(2)17-9-7-16(8-10-17)6-4-12-20-13-5-11-19(3)14-15-20/h4,6-10H,5,11-15H2,1-3H3/p+2/b6-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.44 g/mol  logS: -1.88928  SlogP: -0.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594976  Sterimol/B1: 2.4141  Sterimol/B2: 3.64468  Sterimol/B3: 4.36433
  Sterimol/B4: 6.45641  Sterimol/L: 17.6766 
 
 Surface and Volume Properties
  Accessible surface: 575.036  Positive charged surface: 500.183  Negative charged surface: 74.8526  Volume: 315.125
  Hydrophobic surface: 505.155  Hydrophilic surface: 69.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00644072
CHEMBRIDGE-ZINC00757483