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PUBCHEM-ZINC05634890

 MMsINC code: MMs03331008
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCCCn1ccnc1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H24N4O/c1-17-8-9-19(14-18(17)2)23-15-21(20-6-3-4-7-22(20)27-23)24(29)26-10-5-12-28-13-11-25-16-28/h3-4,6-9,11,13-16H,5,10,12H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.95691  SlogP: 4.80164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209743  Sterimol/B1: 2.19397  Sterimol/B2: 3.53397  Sterimol/B3: 3.66166
  Sterimol/B4: 12.6454  Sterimol/L: 17.572 
 
 Surface and Volume Properties
  Accessible surface: 695.521  Positive charged surface: 446.058  Negative charged surface: 239.421  Volume: 389.75
  Hydrophobic surface: 606.913  Hydrophilic surface: 88.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.