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CHEMDIV-ZINC03615094

 MMsINC code: MMs00911335
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C)c1ccc(NC(=O)C(N(C(=O)CNC(=O)C)C)c2ccc(cc2)C)cc1
InChI:   InChI=1/C21H25N3O4/c1-14-5-7-16(8-6-14)20(24(3)19(26)13-22-15(2)25)21(27)23-17-9-11-18(28-4)12-10-17/h5-12,20H,13H2,1-4H3,(H,22,25)(H,23,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.12568  SlogP: 2.37342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639759  Sterimol/B1: 2.04544  Sterimol/B2: 3.16698  Sterimol/B3: 3.75408
  Sterimol/B4: 11.7785  Sterimol/L: 18.8375 
 
 Surface and Volume Properties
  Accessible surface: 681.608  Positive charged surface: 457.49  Negative charged surface: 224.117  Volume: 375.25
  Hydrophobic surface: 558.478  Hydrophilic surface: 123.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.