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COMGENEX-ZINC04782178

 MMsINC code: MMs01160638
Type: Neutral
Formula: C22H27N3O4
SMILES:   O=C1N(CCCOC)C(Nc2cc(ccc2)C(=O)NCCOC)c2c1cccc2
InChI:   InChI=1/C22H27N3O4/c1-28-13-6-12-25-20(18-9-3-4-10-19(18)22(25)27)24-17-8-5-7-16(15-17)21(26)23-11-14-29-2/h3-5,7-10,15,20,24H,6,11-14H2,1-2H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.65213  SlogP: 2.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708235  Sterimol/B1: 2.13942  Sterimol/B2: 3.25586  Sterimol/B3: 5.33312
  Sterimol/B4: 12.2665  Sterimol/L: 19.0788 
 
 Surface and Volume Properties
  Accessible surface: 717.23  Positive charged surface: 524.752  Negative charged surface: 192.478  Volume: 393.125
  Hydrophobic surface: 606.77  Hydrophilic surface: 110.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.