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CHEMBRIDGE-ZINC02910049

MMsINC code: MMs00740579

Type: Tautomer
Formula: C30H27N5
SMILES:   n1c2c(n(Cc3ccccc3)c1CNc1nc3c(n1Cc1ccc(cc1)C)cccc3)cccc2
InChI:   InChI=1/C30H27N5/c1-22-15-17-24(18-16-22)21-35-28-14-8-6-12-26(28)33-30(35)31-19-29-32-25-11-5-7-13-27(25)34(29)20-23-9-3-2-4-10-23/h2-18H,19-21H2,1H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.581 g/mol  logS: -8.01994  SlogP: 7.20232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204991  Sterimol/B1: 2.05079  Sterimol/B2: 5.14882  Sterimol/B3: 5.66006
  Sterimol/B4: 10.5826  Sterimol/L: 16.7205 
 
 Surface and Volume Properties
  Accessible surface: 746.647  Positive charged surface: 422.245  Negative charged surface: 324.402  Volume: 463.875
  Hydrophobic surface: 681.124  Hydrophilic surface: 65.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00740578
CHEMBRIDGE-ZINC02910049