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COMGENEX-ZINC06736016

 MMsINC code: MMs01198059
Type: Neutral
Formula: C21H29N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1C)C)c1ccc(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C21H29N3O4/c1-12(2)28-18(25)16-13(3)24(7)20(27)23-17(16)14-8-10-15(11-9-14)22-19(26)21(4,5)6/h8-12,17H,1-7H3,(H,22,26)(H,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -3.88075  SlogP: 3.6884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796979  Sterimol/B1: 2.30491  Sterimol/B2: 5.10052  Sterimol/B3: 5.37791
  Sterimol/B4: 6.82252  Sterimol/L: 16.8243 
 
 Surface and Volume Properties
  Accessible surface: 646.582  Positive charged surface: 442.221  Negative charged surface: 204.361  Volume: 382.75
  Hydrophobic surface: 458.302  Hydrophilic surface: 188.28
 
 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.