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COMGENEX-ZINC06753844

 MMsINC code: MMs01199835
Type: Neutral
Formula: C23H32N4O3
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)N3CCN(CC3)C(=O)C)c2CC)cc1
InChI:   InChI=1/C23H32N4O3/c1-6-21-22(23(29)26-13-11-25(12-14-26)17(4)28)20(15-16(2)3)24-27(21)18-7-9-19(30-5)10-8-18/h7-10,16H,6,11-15H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -3.91285  SlogP: 2.94604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132311  Sterimol/B1: 3.06937  Sterimol/B2: 3.37777  Sterimol/B3: 5.61399
  Sterimol/B4: 9.54243  Sterimol/L: 18.4987 
 
 Surface and Volume Properties
  Accessible surface: 686.88  Positive charged surface: 494.489  Negative charged surface: 192.391  Volume: 414.625
  Hydrophobic surface: 559.641  Hydrophilic surface: 127.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.