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COMGENEX-ZINC00692887

 MMsINC code: MMs01124831
Type: Neutral
Formula: C23H30N4O3
SMILES:   O1C(CN(CC1C)C(=O)CCN(C(=O)c1ncc(nc1)C)CCc1ccccc1)C
InChI:   InChI=1/C23H30N4O3/c1-17-13-25-21(14-24-17)23(29)26(11-9-20-7-5-4-6-8-20)12-10-22(28)27-15-18(2)30-19(3)16-27/h4-8,13-14,18-19H,9-12,15-16H2,1-3H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -2.09882  SlogP: 2.49579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730284  Sterimol/B1: 2.26081  Sterimol/B2: 2.71921  Sterimol/B3: 5.25906
  Sterimol/B4: 10.2142  Sterimol/L: 18.4877 
 
 Surface and Volume Properties
  Accessible surface: 698.031  Positive charged surface: 489.684  Negative charged surface: 208.346  Volume: 410.625
  Hydrophobic surface: 584.355  Hydrophilic surface: 113.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.