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COMGENEX-ZINC04876316

 MMsINC code: MMs01165505
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2463 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: 0.0683692  Sterimol/B1: 2.86303  Sterimol/B2: 4.29977  Sterimol/B3: 4.79167
  Sterimol/B4: 5.49799  Sterimol/L: 19.2151 
 
 Surface and Volume Properties
  Accessible surface: 651.666  Positive charged surface: 434.63  Negative charged surface: 217.036  Volume: 384
  Hydrophobic surface: 477.707  Hydrophilic surface: 173.959
 
 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.