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COMGENEX-ZINC06869651

 MMsINC code: MMs01217973
Type: Neutral
Formula: C22H29N3O4
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CC(CCC3)C(OCC)=O)c2CCC)cc1
InChI:   InChI=1/C22H29N3O4/c1-4-7-20-19(14-23-25(20)17-9-11-18(28-3)12-10-17)21(26)24-13-6-8-16(15-24)22(27)29-5-2/h9-12,14,16H,4-8,13,15H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=91.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.70393  SlogP: 3.24867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107888  Sterimol/B1: 2.24167  Sterimol/B2: 2.73562  Sterimol/B3: 5.14393
  Sterimol/B4: 11.1441  Sterimol/L: 16.492 
 
 Surface and Volume Properties
  Accessible surface: 697.06  Positive charged surface: 514.754  Negative charged surface: 182.306  Volume: 396.75
  Hydrophobic surface: 572.375  Hydrophilic surface: 124.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.