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CHEMDIV-ZINC00706284

 MMsINC code: MMs00857338
Type: Neutral
Formula: C33H31N3O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1cccc(C)c1C)C(c1ccccc1)c1c
cccc1
InChI:   InChI=1/C33H31N3O2/c1-22-12-11-19-28(23(22)2)35-32(37)30(20-26-21-34-29-18-10-9-17-27(26)29)36-33(38)31(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-19,21,30-31,34H,20H2,1-2H3,(H,35,37)(H,36,38)/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.63 g/mol  logS: -7.98503  SlogP: 6.28281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104534  Sterimol/B1: 3.57087  Sterimol/B2: 5.28067  Sterimol/B3: 7.61114
  Sterimol/B4: 7.76622  Sterimol/L: 18.8965 
 
 Surface and Volume Properties
  Accessible surface: 807.953  Positive charged surface: 479.013  Negative charged surface: 326.408  Volume: 503.875
  Hydrophobic surface: 749.499  Hydrophilic surface: 58.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.