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ENAMINE-ZINC06053349

 MMsINC code: MMs01652191
Type: Neutral
Formula: C21H20N2O3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C1NC(=O)NC2=C1C(=O)CCC2
InChI:   InChI=1/C21H20N2O3/c24-18-11-5-10-17-19(18)20(23-21(25)22-17)15-8-4-9-16(12-15)26-13-14-6-2-1-3-7-14/h1-4,6-9,12,20H,5,10-11,13H2,(H2,22,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -4.36611  SlogP: 3.9885  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0635662  Sterimol/B1: 2.84038  Sterimol/B2: 3.9392  Sterimol/B3: 4.79995
  Sterimol/B4: 6.11892  Sterimol/L: 17.1555 
 
 Surface and Volume Properties
  Accessible surface: 608.459  Positive charged surface: 371.422  Negative charged surface: 237.037  Volume: 333.75
  Hydrophobic surface: 481.786  Hydrophilic surface: 126.673
 
 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.