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OTAVA-ZINC04425988

 MMsINC code: MMs02584086
Type: Neutral
Formula: C28H31N4+
SMILES:   [NH+]1(CCCCC1)Cc1c(nc2c(cccc2)c1Nc1ccc(Nc2ccccc2)cc1)C
InChI:   InChI=1/C28H30N4/c1-21-26(20-32-18-8-3-9-19-32)28(25-12-6-7-13-27(25)29-21)31-24-16-14-23(15-17-24)30-22-10-4-2-5-11-22/h2,4-7,10-17,30H,3,8-9,18-20H2,1H3,(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.584 g/mol  logS: -6.12866  SlogP: 5.86562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127949  Sterimol/B1: 3.06056  Sterimol/B2: 5.92538  Sterimol/B3: 7.22871
  Sterimol/B4: 7.35498  Sterimol/L: 17.1279 
 
 Surface and Volume Properties
  Accessible surface: 728.941  Positive charged surface: 491.621  Negative charged surface: 235.38  Volume: 448.375
  Hydrophobic surface: 673.033  Hydrophilic surface: 55.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02584087
OTAVA-ZINC04425988