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OTAVA-ZINC04425988

 MMsINC code: MMs02584087
Type: Tautomer
Formula: C28H30N4
SMILES:   n1c2c(cccc2)c(Nc2ccc(Nc3ccccc3)cc2)c(CN2CCCCC2)c1C
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.576 g/mol  logS: -6.15305  SlogP: 7.28272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915391  Sterimol/B1: 3.71827  Sterimol/B2: 4.16249  Sterimol/B3: 6.99032
  Sterimol/B4: 7.14394  Sterimol/L: 17.577 
 
 Surface and Volume Properties
  Accessible surface: 695.993  Positive charged surface: 467.908  Negative charged surface: 225.777  Volume: 431.625
  Hydrophobic surface: 640.753  Hydrophilic surface: 55.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02584086
OTAVA-ZINC04425988