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IBS-ZINC02253336

 MMsINC code: MMs01815819
Type: Neutral
Formula: C27H24N6O2
SMILES:   O=C(NCc1ccc(cc1)C)c1c2nc3c(nc2n(c1N)-c1ccc(NC(=O)C)cc1)cccc3
InChI:   InChI=1/C27H24N6O2/c1-16-7-9-18(10-8-16)15-29-27(35)23-24-26(32-22-6-4-3-5-21(22)31-24)33(25(23)28)20-13-11-19(12-14-20)30-17(2)34/h3-14H,15,28H2,1-2H3,(H,29,35)(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.529 g/mol  logS: -6.99981  SlogP: 4.61912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695427  Sterimol/B1: 2.25094  Sterimol/B2: 3.01815  Sterimol/B3: 7.13588
  Sterimol/B4: 10.7732  Sterimol/L: 21.2921 
 
 Surface and Volume Properties
  Accessible surface: 808.995  Positive charged surface: 480.693  Negative charged surface: 328.302  Volume: 443.125
  Hydrophobic surface: 626.779  Hydrophilic surface: 182.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.