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COMGENEX-ZINC04586734

 MMsINC code: MMs01149218
Type: Neutral
Formula: C21H29N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1C)C)c1ccc(NC(=O)CCCC)cc1
InChI:   InChI=1/C21H29N3O4/c1-6-7-8-17(25)22-16-11-9-15(10-12-16)19-18(20(26)28-13(2)3)14(4)24(5)21(27)23-19/h9-13,19H,6-8H2,1-5H3,(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)=61.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -4.50765  SlogP: 3.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10572  Sterimol/B1: 2.60465  Sterimol/B2: 5.19155  Sterimol/B3: 5.81233
  Sterimol/B4: 7.3966  Sterimol/L: 17.7288 
 
 Surface and Volume Properties
  Accessible surface: 671.547  Positive charged surface: 475.362  Negative charged surface: 196.186  Volume: 382.75
  Hydrophobic surface: 489.892  Hydrophilic surface: 181.655
 
 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.