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CHEMDIV-ZINC06869575

 MMsINC code: MMs01049838
Type: Neutral
Formula: C20H21N3O5
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NC=1NC(=O)CC(N=1)c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O5/c1-26-14-6-4-12(5-7-14)17-11-18(24)22-20(21-17)23-19(25)13-8-15(27-2)10-16(9-13)28-3/h4-10,17H,11H2,1-3H3,(H2,21,22,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -4.19142  SlogP: 2.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374744  Sterimol/B1: 2.30285  Sterimol/B2: 2.43354  Sterimol/B3: 4.68392
  Sterimol/B4: 10.4228  Sterimol/L: 17.3187 
 
 Surface and Volume Properties
  Accessible surface: 662.275  Positive charged surface: 476.594  Negative charged surface: 185.682  Volume: 354.625
  Hydrophobic surface: 505.987  Hydrophilic surface: 156.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.