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PUBCHEM-ZINC03143779

 MMsINC code: MMs03000958
Type: Neutral
Formula: C28H21N5O4
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)C(NC(=O)c1ccccc1)C1=NNC(=O)c2c1c
ccc2
InChI:   InChI=1/C28H21N5O4/c34-23-15-14-17-8-4-5-11-19(17)22(23)16-29-32-28(37)25(30-26(35)18-9-2-1-3-10-18)24-20-12-6-7-13-21(20)27(36)33-31-24/h1-16,25,34H,(H,30,35)(H,32,37)(H,33,36)/b29-16+/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=184.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.507 g/mol  logS: -7.82756  SlogP: 2.9418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547183  Sterimol/B1: 3.32214  Sterimol/B2: 3.67582  Sterimol/B3: 4.8973
  Sterimol/B4: 9.82979  Sterimol/L: 20.6784 
 
 Surface and Volume Properties
  Accessible surface: 785.774  Positive charged surface: 412.509  Negative charged surface: 361.759  Volume: 448.25
  Hydrophobic surface: 571.086  Hydrophilic surface: 214.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.