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CHEMDIV-ZINC04800180

 MMsINC code: MMs00957878
Type: Neutral
Formula: C29H32N2O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)N(C)c1ccc(cc1)C(C)C)c1ccc(OC)
cc1
InChI:   InChI=1/C29H32N2O4/c1-19(2)20-6-10-22(11-7-20)30(3)29(33)26-18-27(32)31(23-12-16-25(35-5)17-13-23)28(26)21-8-14-24(34-4)15-9-21/h6-17,19,26,28H,18H2,1-5H3/t26-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.585 g/mol  logS: -6.53168  SlogP: 5.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187057  Sterimol/B1: 2.15932  Sterimol/B2: 4.6931  Sterimol/B3: 7.82736
  Sterimol/B4: 8.18013  Sterimol/L: 19.1771 
 
 Surface and Volume Properties
  Accessible surface: 742.293  Positive charged surface: 538.589  Negative charged surface: 203.705  Volume: 468.875
  Hydrophobic surface: 638.189  Hydrophilic surface: 104.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.