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COMGENEX-ZINC00741057

 MMsINC code: MMs01126411
Type: Neutral
Formula: C23H31N3O4
SMILES:   O1CCCC1CN(Cc1occc1)C(=O)CN(C(C)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H31N3O4/c1-17(2)26(23(28)24-19-10-8-18(3)9-11-19)16-22(27)25(14-20-6-4-12-29-20)15-21-7-5-13-30-21/h4,6,8-12,17,21H,5,7,13-16H2,1-3H3,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.73161  SlogP: 4.30452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116119  Sterimol/B1: 3.14415  Sterimol/B2: 6.04868  Sterimol/B3: 6.14752
  Sterimol/B4: 6.84932  Sterimol/L: 18.9516 
 
 Surface and Volume Properties
  Accessible surface: 723.507  Positive charged surface: 481.134  Negative charged surface: 242.372  Volume: 416.25
  Hydrophobic surface: 636.184  Hydrophilic surface: 87.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.