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PUBCHEM-ZINC00931980

 MMsINC code: MMs02743573
Type: Neutral
Formula: C30H28N6O3
SMILES:   O(C)c1ccc(cc1)C(N(Cc1cccnc1)C(=O)Cn1nnc2c1cccc2)C(=O)NCc1ccc
cc1
InChI:   InChI=1/C30H28N6O3/c1-39-25-15-13-24(14-16-25)29(30(38)32-19-22-8-3-2-4-9-22)35(20-23-10-7-17-31-18-23)28(37)21-36-27-12-6-5-11-26(27)33-34-36/h2-18,29H,19-21H2,1H3,(H,32,38)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.593 g/mol  logS: -5.38576  SlogP: 4.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962039  Sterimol/B1: 2.5291  Sterimol/B2: 2.72927  Sterimol/B3: 5.26494
  Sterimol/B4: 13.1211  Sterimol/L: 19.5235 
 
 Surface and Volume Properties
  Accessible surface: 822.619  Positive charged surface: 512.704  Negative charged surface: 309.915  Volume: 496.125
  Hydrophobic surface: 708.608  Hydrophilic surface: 114.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.