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CHEMSTAR-ZINC04044756

 MMsINC code: MMs01089237
Type: Neutral
Formula: C27H25N5O3
SMILES:   Oc1c2c(cccc2)c(N=Nc2ccc(NC(=O)C)cc2)cc1C(=O)Nc1ccccc1N(C)C
InChI:   InChI=1/C27H25N5O3/c1-17(33)28-18-12-14-19(15-13-18)30-31-24-16-22(26(34)21-9-5-4-8-20(21)24)27(35)29-23-10-6-7-11-25(23)32(2)3/h4-16,34H,1-3H3,(H,28,33)(H,29,35)/b31-30+

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Potential Energy
Epot(MMFF94)=203.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.529 g/mol  logS: -6.90046  SlogP: 6.2375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307989  Sterimol/B1: 3.17345  Sterimol/B2: 4.05909  Sterimol/B3: 4.13653
  Sterimol/B4: 10.9826  Sterimol/L: 20.1563 
 
 Surface and Volume Properties
  Accessible surface: 776.025  Positive charged surface: 476.6  Negative charged surface: 288.923  Volume: 448.25
  Hydrophobic surface: 666.055  Hydrophilic surface: 109.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.