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CHEMBRIDGE-ZINC04744479

 MMsINC code: MMs00782408
Type: Tautomer
Formula: C20H36N3+3
SMILES:   [NH+]1(CC[NH+](CC1)CC)C1CC[NH+](CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C20H33N3/c1-3-18-5-7-19(8-6-18)17-22-11-9-20(10-12-22)23-15-13-21(4-2)14-16-23/h5-8,20H,3-4,9-17H2,1-2H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.529 g/mol  logS: -2.99651  SlogP: -1.13403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452032  Sterimol/B1: 2.87068  Sterimol/B2: 3.29182  Sterimol/B3: 4.26144
  Sterimol/B4: 5.85879  Sterimol/L: 21.1579 
 
 Surface and Volume Properties
  Accessible surface: 636.248  Positive charged surface: 527.727  Negative charged surface: 108.521  Volume: 365.5
  Hydrophobic surface: 532.691  Hydrophilic surface: 103.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00782407
CHEMBRIDGE-ZINC04744479