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CHEMDIV-ZINC04095387

MMsINC code: MMs00925710

Type: Neutral
Formula: C21H22N2O4
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H22N2O4/c1-22(2)16-10-8-14(9-11-16)18-17(19(25)15-6-4-3-5-7-15)20(26)21(27)23(18)12-13-24/h3-11,17-18,24H,12-13H2,1-2H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.48581  SlogP: 1.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206288  Sterimol/B1: 2.57788  Sterimol/B2: 3.50759  Sterimol/B3: 5.49047
  Sterimol/B4: 8.10628  Sterimol/L: 14.0213 
 
 Surface and Volume Properties
  Accessible surface: 586.193  Positive charged surface: 414.445  Negative charged surface: 171.748  Volume: 350.25
  Hydrophobic surface: 450.013  Hydrophilic surface: 136.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.