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CHEMDIV-ZINC04792877

 MMsINC code: MMs00956639
Type: Neutral
Formula: C30H31N3O4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)
cccc2
InChI:   InChI=1/C30H31N3O4/c1-32-18-23(20-9-7-8-12-24(20)32)28-27(21-10-5-6-11-22(21)30(35)33(28)2)29(34)31-16-15-19-13-14-25(36-3)26(17-19)37-4/h5-14,17-18,27-28H,15-16H2,1-4H3,(H,31,34)/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.595 g/mol  logS: -5.53796  SlogP: 4.91957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821446  Sterimol/B1: 4.97035  Sterimol/B2: 5.18457  Sterimol/B3: 5.65289
  Sterimol/B4: 7.36689  Sterimol/L: 21.1383 
 
 Surface and Volume Properties
  Accessible surface: 825.077  Positive charged surface: 591.997  Negative charged surface: 229.151  Volume: 487.625
  Hydrophobic surface: 751.846  Hydrophilic surface: 73.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.