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PUBCHEM-ZINC03872342

 MMsINC code: MMs03081175
Type: Neutral
Formula: C33H38N4O3
SMILES:   OC1C(O)C(N(Cc2cc(N)ccc2)C(O)N(Cc2cc(N)ccc2)C1Cc1ccccc1)Cc1cc
ccc1
InChI:   InChI=1/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31+,32+/m0/s1

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Potential Energy
Epot(MMFF94)=199.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.692 g/mol  logS: -5.00033  SlogP: 3.92184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.472712  Sterimol/B1: 2.2282  Sterimol/B2: 6.40351  Sterimol/B3: 7.49141
  Sterimol/B4: 11.9735  Sterimol/L: 14.7187 
 
 Surface and Volume Properties
  Accessible surface: 801.686  Positive charged surface: 495.605  Negative charged surface: 306.081  Volume: 531.875
  Hydrophobic surface: 651.127  Hydrophilic surface: 150.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.