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COMGENEX-ZINC04876314

 MMsINC code: MMs01165504
Type: Neutral
Formula: C21H29N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1CCCC)C)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C21H29N3O4/c1-6-7-11-24-14(4)18(20(26)28-13(2)3)19(23-21(24)27)16-9-8-10-17(12-16)22-15(5)25/h8-10,12-13,19H,6-7,11H2,1-5H3,(H,22,25)(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -4.31964  SlogP: 3.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958454  Sterimol/B1: 2.35091  Sterimol/B2: 4.08609  Sterimol/B3: 6.15239
  Sterimol/B4: 7.077  Sterimol/L: 17.7745 
 
 Surface and Volume Properties
  Accessible surface: 637.847  Positive charged surface: 429.268  Negative charged surface: 208.578  Volume: 384
  Hydrophobic surface: 466.585  Hydrophilic surface: 171.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.