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COMGENEX-ZINC04346646

 MMsINC code: MMs01131786
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(c1cc(ccc1)C1NC(=O)N(C2=C1C(=O)N(C2)CCOC)C)c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-24-18-14-25(11-12-28-2)21(26)19(18)20(23-22(24)27)15-7-6-10-17(13-15)29-16-8-4-3-5-9-16/h3-10,13,20H,11-12,14H2,1-2H3,(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.13681  SlogP: 3.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101506  Sterimol/B1: 3.20575  Sterimol/B2: 3.63412  Sterimol/B3: 5.01281
  Sterimol/B4: 9.04369  Sterimol/L: 16.2757 
 
 Surface and Volume Properties
  Accessible surface: 673.93  Positive charged surface: 483.723  Negative charged surface: 190.206  Volume: 375.25
  Hydrophobic surface: 579.336  Hydrophilic surface: 94.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.