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CHEMDIV-ZINC04793769

 MMsINC code: MMs00957007
Type: Neutral
Formula: C29H29N3O4
SMILES:   O(C)c1ccc(OC)cc1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)c
ccc2
InChI:   InChI=1/C29H29N3O4/c1-31-17-23(20-9-7-8-12-24(20)31)27-26(21-10-5-6-11-22(21)29(34)32(27)2)28(33)30-16-18-15-19(35-3)13-14-25(18)36-4/h5-15,17,26-27H,16H2,1-4H3,(H,30,33)/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.568 g/mol  logS: -5.47649  SlogP: 5.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140374  Sterimol/B1: 3.48869  Sterimol/B2: 4.93311  Sterimol/B3: 6.87127
  Sterimol/B4: 7.27009  Sterimol/L: 18.5077 
 
 Surface and Volume Properties
  Accessible surface: 794.625  Positive charged surface: 564.276  Negative charged surface: 226.169  Volume: 469.125
  Hydrophobic surface: 725.08  Hydrophilic surface: 69.545
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.