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CHEMDIV-ZINC06871770

 MMsINC code: MMs01049995
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(N1Cc2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C21H22N2O4/c1-13(2)19(23-11-15-5-3-4-6-16(15)21(23)25)20(24)22-10-14-7-8-17-18(9-14)27-12-26-17/h3-9,13,19H,10-12H2,1-2H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.17374  SlogP: 3.2449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067738  Sterimol/B1: 2.51411  Sterimol/B2: 3.0848  Sterimol/B3: 4.72765
  Sterimol/B4: 6.9858  Sterimol/L: 19.3055 
 
 Surface and Volume Properties
  Accessible surface: 632.274  Positive charged surface: 405.834  Negative charged surface: 226.44  Volume: 350.25
  Hydrophobic surface: 482.031  Hydrophilic surface: 150.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.