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COMGENEX-ZINC04587016

 MMsINC code: MMs01149298
Type: Neutral
Formula: C22H29N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1CC)C)c1cc(NC(=O)C2CCC2)ccc1
InChI:   InChI=1/C22H29N3O4/c1-5-25-14(4)18(21(27)29-13(2)3)19(24-22(25)28)16-10-7-11-17(12-16)23-20(26)15-8-6-9-15/h7,10-13,15,19H,5-6,8-9H2,1-4H3,(H,23,26)(H,24,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -4.41937  SlogP: 3.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754402  Sterimol/B1: 2.30294  Sterimol/B2: 3.36098  Sterimol/B3: 5.04038
  Sterimol/B4: 8.05202  Sterimol/L: 17.7059 
 
 Surface and Volume Properties
  Accessible surface: 646.187  Positive charged surface: 318.492  Negative charged surface: 168.03  Volume: 389.375
  Hydrophobic surface: 497.057  Hydrophilic surface: 149.13
 
 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.