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ANALYTICONDISCOVERY-ZINC03839443

 MMsINC code: MMs00026593
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C)C1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1cccc(C)c1C
InChI:   InChI=1/C21H22N2O3/c1-12-5-4-6-16(13(12)2)14-7-8-18-17(9-14)21(25)23-11-15(26-3)10-19(23)20(24)22-18/h4-9,15,19H,10-11H2,1-3H3,(H,22,24)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.64342  SlogP: 3.15204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529028  Sterimol/B1: 2.53285  Sterimol/B2: 4.50247  Sterimol/B3: 4.60031
  Sterimol/B4: 4.82505  Sterimol/L: 18.4681 
 
 Surface and Volume Properties
  Accessible surface: 596.008  Positive charged surface: 395.885  Negative charged surface: 198.059  Volume: 337.75
  Hydrophobic surface: 496.173  Hydrophilic surface: 99.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.