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COMGENEX-ZINC06722855

 MMsINC code: MMs01193518
Type: Neutral
Formula: C23H25N5OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCc1ccncc1)c1nc(cc(n1)N1CCCC1)C
InChI:   InChI=1/C23H25N5OS/c1-17-14-21(28-12-2-3-13-28)27-23(26-17)30-16-19-4-6-20(7-5-19)22(29)25-15-18-8-10-24-11-9-18/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.553 g/mol  logS: -5.43911  SlogP: 4.53532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502611  Sterimol/B1: 2.20455  Sterimol/B2: 2.88135  Sterimol/B3: 6.02815
  Sterimol/B4: 8.74742  Sterimol/L: 21.2483 
 
 Surface and Volume Properties
  Accessible surface: 755.37  Positive charged surface: 520.209  Negative charged surface: 235.162  Volume: 407.375
  Hydrophobic surface: 613.148  Hydrophilic surface: 142.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.