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CHEMDIV-ZINC06772596

 MMsINC code: MMs01020235
Type: Neutral
Formula: C24H22N2O3
SMILES:   O(C)c1ccccc1CNC(=O)C(N1Cc2c(cccc2)C1=O)c1ccccc1
InChI:   InChI=1/C24H22N2O3/c1-29-21-14-8-6-11-18(21)15-25-23(27)22(17-9-3-2-4-10-17)26-16-19-12-5-7-13-20(19)24(26)28/h2-14,22H,15-16H2,1H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.30617  SlogP: 4.337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115071  Sterimol/B1: 2.32593  Sterimol/B2: 3.36015  Sterimol/B3: 5.06076
  Sterimol/B4: 9.82976  Sterimol/L: 17.85 
 
 Surface and Volume Properties
  Accessible surface: 673.011  Positive charged surface: 416.226  Negative charged surface: 256.786  Volume: 376.75
  Hydrophobic surface: 597.457  Hydrophilic surface: 75.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.