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CHEMBRIDGE-ZINC02891909

 MMsINC code: MMs00736911
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NC(CCc2ccccc2)C)cc1)CC
InChI:   InChI=1/C21H24N2O4/c1-3-27-21(26)17-11-13-18(14-12-17)23-20(25)19(24)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-15H,3,9-10H2,1-2H3,(H,22,24)(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.82683  SlogP: 2.93927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192916  Sterimol/B1: 3.32525  Sterimol/B2: 3.42048  Sterimol/B3: 4.86799
  Sterimol/B4: 5.88257  Sterimol/L: 22.5491 
 
 Surface and Volume Properties
  Accessible surface: 704.925  Positive charged surface: 435.417  Negative charged surface: 269.509  Volume: 364.875
  Hydrophobic surface: 540.111  Hydrophilic surface: 164.814
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.