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SPECS-ZINC00722102

 MMsINC code: MMs03934565
Type: Neutral
Formula: C31H25N3O4
SMILES:   OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)-c1ccccc1)Cc1[nH]c2c(c
1)cccc2
InChI:   InChI=1/C31H25N3O4/c35-29(22-16-14-21(15-17-22)20-8-2-1-3-9-20)33-27-13-7-5-11-25(27)30(36)34-28(31(37)38)19-24-18-23-10-4-6-12-26(23)32-24/h1-18,28,32H,19H2,(H,33,35)(H,34,36)(H,37,38)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.558 g/mol  logS: -8.19541  SlogP: 5.51287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173026  Sterimol/B1: 3.57908  Sterimol/B2: 5.82885  Sterimol/B3: 6.87827
  Sterimol/B4: 9.73638  Sterimol/L: 19.217 
 
 Surface and Volume Properties
  Accessible surface: 818.335  Positive charged surface: 433.477  Negative charged surface: 368.508  Volume: 477.125
  Hydrophobic surface: 660.11  Hydrophilic surface: 158.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03934566
SPECS-ZINC00722102