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ENAMINE-ZINC03292403

 MMsINC code: MMs01353957
Type: Neutral
Formula: C31H30N2O4
SMILES:   O(C)c1ccc(cc1NC(=O)C(OC(=O)c1ccccc1Nc1cccc(C)c1C)c1ccccc1)C
InChI:   InChI=1/C31H30N2O4/c1-20-17-18-28(36-4)27(19-20)33-30(34)29(23-12-6-5-7-13-23)37-31(35)24-14-8-9-15-26(24)32-25-16-10-11-21(2)22(25)3/h5-19,29,32H,1-4H3,(H,33,34)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.591 g/mol  logS: -8.30995  SlogP: 6.99636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140554  Sterimol/B1: 4.57145  Sterimol/B2: 5.10394  Sterimol/B3: 5.37715
  Sterimol/B4: 8.24579  Sterimol/L: 18.0038 
 
 Surface and Volume Properties
  Accessible surface: 814.055  Positive charged surface: 532.184  Negative charged surface: 281.871  Volume: 491
  Hydrophobic surface: 762.422  Hydrophilic surface: 51.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.