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COMGENEX-ZINC04753209

 MMsINC code: MMs01157726
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(CCCC)C(=O)Nc1ccccc1C
InChI:   InChI=1/C23H32N4O2/c1-4-5-15-26(23(29)24-21-11-7-6-9-18(21)2)17-22(28)27(19-12-13-19)16-20-10-8-14-25(20)3/h6-11,14,19H,4-5,12-13,15-17H2,1-3H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.40388  SlogP: 4.78432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141289  Sterimol/B1: 2.14507  Sterimol/B2: 4.4022  Sterimol/B3: 4.42516
  Sterimol/B4: 11.1865  Sterimol/L: 14.3409 
 
 Surface and Volume Properties
  Accessible surface: 701.09  Positive charged surface: 474.389  Negative charged surface: 226.701  Volume: 415.25
  Hydrophobic surface: 583.679  Hydrophilic surface: 117.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.