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CHEMBRIDGE-ZINC02086707

 MMsINC code: MMs00702060
Type: Tautomer
Formula: C30H33N3+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3)Cc1c2c(ccc1)cc
cc2
InChI:   InChI=1/C30H31N3/c1-2-33-29-13-6-5-12-27(29)28-20-23(14-15-30(28)33)21-31-16-18-32(19-17-31)22-25-10-7-9-24-8-3-4-11-26(24)25/h3-15,20H,2,16-19,21-22H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.615 g/mol  logS: -7.25786  SlogP: 4.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097779  Sterimol/B1: 2.41457  Sterimol/B2: 4.26849  Sterimol/B3: 4.93446
  Sterimol/B4: 8.53309  Sterimol/L: 19.827 
 
 Surface and Volume Properties
  Accessible surface: 761.743  Positive charged surface: 498.675  Negative charged surface: 243.804  Volume: 466.25
  Hydrophobic surface: 702.291  Hydrophilic surface: 59.452
 
 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:


MMs00702059
CHEMBRIDGE-ZINC02086707