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COMGENEX-ZINC06694935

 MMsINC code: MMs01186528
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1cc2cc(n(c2cc1)CC)C(=O)NCCOC
InChI:   InChI=1/C22H25N3O4/c1-4-25-19-10-7-17(24-21(26)15-5-8-18(29-3)9-6-15)13-16(19)14-20(25)22(27)23-11-12-28-2/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.35806  SlogP: 3.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024846  Sterimol/B1: 2.27237  Sterimol/B2: 2.46237  Sterimol/B3: 4.59353
  Sterimol/B4: 10.3294  Sterimol/L: 21.2754 
 
 Surface and Volume Properties
  Accessible surface: 708.275  Positive charged surface: 502.837  Negative charged surface: 199.381  Volume: 384.125
  Hydrophobic surface: 597.687  Hydrophilic surface: 110.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.