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COMGENEX-ZINC04457324

 MMsINC code: MMs01140078
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccc(cc1)C(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C23H26N4O2/c1-15(2)17-9-11-19(12-10-17)24-23(28)27-13-5-8-20(27)22-25-21(26-29-22)18-7-4-6-16(3)14-18/h4,6-7,9-12,14-15,20H,5,8,13H2,1-3H3,(H,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -7.41961  SlogP: 5.63292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737229  Sterimol/B1: 2.3468  Sterimol/B2: 2.45661  Sterimol/B3: 5.81947
  Sterimol/B4: 11.1767  Sterimol/L: 18.0184 
 
 Surface and Volume Properties
  Accessible surface: 711.156  Positive charged surface: 454.779  Negative charged surface: 256.378  Volume: 389.5
  Hydrophobic surface: 604.638  Hydrophilic surface: 106.518
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.