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COMGENEX-ZINC04454999

 MMsINC code: MMs01139583
Type: Neutral
Formula: C21H29N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1CC)C)c1cc(NC(=O)C(C)C)ccc1
InChI:   InChI=1/C21H29N3O4/c1-7-24-14(6)17(20(26)28-13(4)5)18(23-21(24)27)15-9-8-10-16(11-15)22-19(25)12(2)3/h8-13,18H,7H2,1-6H3,(H,22,25)(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -4.00619  SlogP: 3.6884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857481  Sterimol/B1: 2.41189  Sterimol/B2: 3.59625  Sterimol/B3: 4.96324
  Sterimol/B4: 7.72753  Sterimol/L: 17.1748 
 
 Surface and Volume Properties
  Accessible surface: 634.368  Positive charged surface: 424.3  Negative charged surface: 210.068  Volume: 383.5
  Hydrophobic surface: 446.987  Hydrophilic surface: 187.381
 
 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.