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CHEMBRIDGE-ZINC02086716

MMsINC code: MMs00702062

Type: Tautomer
Formula: C27H33N3+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3)Cc1cc(ccc1)C
InChI:   InChI=1/C27H31N3/c1-3-30-26-10-5-4-9-24(26)25-18-23(11-12-27(25)30)20-29-15-13-28(14-16-29)19-22-8-6-7-21(2)17-22/h4-12,17-18H,3,13-16,19-20H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.582 g/mol  logS: -5.8539  SlogP: 3.40562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109779  Sterimol/B1: 2.6169  Sterimol/B2: 3.63655  Sterimol/B3: 6.36289
  Sterimol/B4: 8.86572  Sterimol/L: 18.5351 
 
 Surface and Volume Properties
  Accessible surface: 735.75  Positive charged surface: 510.199  Negative charged surface: 214.426  Volume: 435.125
  Hydrophobic surface: 672.306  Hydrophilic surface: 63.444
 
 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:


MMs00702061
CHEMBRIDGE-ZINC02086716