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PUBCHEM-ZINC00931976

 MMsINC code: MMs02743572
Type: Neutral
Formula: C32H30N6O3
SMILES:   O=C(NCc1ccccc1)C(N(C(=O)Cn1nnc2c1cccc2)c1ccc(NC(=O)C)cc1)c1c
cc(cc1)C
InChI:   InChI=1/C32H30N6O3/c1-22-12-14-25(15-13-22)31(32(41)33-20-24-8-4-3-5-9-24)38(27-18-16-26(17-19-27)34-23(2)39)30(40)21-37-29-11-7-6-10-28(29)35-36-37/h3-19,31H,20-21H2,1-2H3,(H,33,41)(H,34,39)/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.631 g/mol  logS: -7.33285  SlogP: 5.41732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194024  Sterimol/B1: 2.34449  Sterimol/B2: 4.36624  Sterimol/B3: 8.8618
  Sterimol/B4: 11.5001  Sterimol/L: 18.581 
 
 Surface and Volume Properties
  Accessible surface: 861.64  Positive charged surface: 482.943  Negative charged surface: 378.697  Volume: 522
  Hydrophobic surface: 711.648  Hydrophilic surface: 149.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.