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PUBCHEM-ZINC00921208

 MMsINC code: MMs02743067
Type: Neutral
Formula: C31H30N6O3
SMILES:   Oc1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1cc2c(nc1)cccc2)C(=O)NC1
CCCCC1
InChI:   InChI=1/C31H30N6O3/c38-25-16-14-21(15-17-25)30(31(40)33-23-9-2-1-3-10-23)37(24-18-22-8-4-5-11-26(22)32-19-24)29(39)20-36-28-13-7-6-12-27(28)34-35-36/h4-8,11-19,23,30,38H,1-3,9-10,20H2,(H,33,40)/t30-/m1/s1

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Potential Energy
Epot(MMFF94)=163.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.62 g/mol  logS: -6.57931  SlogP: 5.2704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211326  Sterimol/B1: 2.48228  Sterimol/B2: 3.2482  Sterimol/B3: 8.72751
  Sterimol/B4: 12.1011  Sterimol/L: 17.1523 
 
 Surface and Volume Properties
  Accessible surface: 821.293  Positive charged surface: 502.872  Negative charged surface: 317.039  Volume: 507.375
  Hydrophobic surface: 657.717  Hydrophilic surface: 163.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.