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PUBCHEM-ZINC00906305

 MMsINC code: MMs02742603
Type: Neutral
Formula: C32H26N6O4
SMILES:   Oc1cc(ccc1O)C(N(C(=O)Cn1nnc2c1cccc2)c1cc2c(nc1)cccc2)C(=O)NC
c1ccccc1
InChI:   InChI=1/C32H26N6O4/c39-28-15-14-23(17-29(28)40)31(32(42)34-18-21-8-2-1-3-9-21)38(24-16-22-10-4-5-11-25(22)33-19-24)30(41)20-37-27-13-7-6-12-26(27)35-36-37/h1-17,19,31,39-40H,18,20H2,(H,34,42)/t31-/m0/s1

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Potential Energy
Epot(MMFF94)=184.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.598 g/mol  logS: -6.51412  SlogP: 5.1099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12867  Sterimol/B1: 4.06989  Sterimol/B2: 4.38614  Sterimol/B3: 5.92578
  Sterimol/B4: 10.6671  Sterimol/L: 16.6625 
 
 Surface and Volume Properties
  Accessible surface: 848.045  Positive charged surface: 470.357  Negative charged surface: 375.213  Volume: 516.875
  Hydrophobic surface: 630.395  Hydrophilic surface: 217.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.