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CHEMDIV-ZINC02964875

 MMsINC code: MMs00899139
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)C(C)c1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-14(16-5-3-2-4-6-16)23-12-17(10-20(23)24)21(25)22-11-15-7-8-18-19(9-15)27-13-26-18/h2-9,14,17H,10-13H2,1H3,(H,22,25)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.43504  SlogP: 3.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577485  Sterimol/B1: 2.09566  Sterimol/B2: 3.77852  Sterimol/B3: 4.50931
  Sterimol/B4: 6.60612  Sterimol/L: 20.0369 
 
 Surface and Volume Properties
  Accessible surface: 631.398  Positive charged surface: 406.637  Negative charged surface: 224.761  Volume: 351.25
  Hydrophobic surface: 493.461  Hydrophilic surface: 137.937
 
 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.