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CHEMDIV-ZINC03585461

 MMsINC code: MMs00910991
Type: Neutral
Formula: C25H32N4O
SMILES:   O=C(NCCN(CCCC)C)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C25H32N4O/c1-5-6-12-29(4)13-11-26-25(30)22-17-24(28-23-10-8-7-9-21(22)23)27-20-15-18(2)14-19(3)16-20/h7-10,14-17H,5-6,11-13H2,1-4H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -5.94106  SlogP: 5.05694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244547  Sterimol/B1: 3.08102  Sterimol/B2: 4.25998  Sterimol/B3: 4.90707
  Sterimol/B4: 9.0102  Sterimol/L: 21.7109 
 
 Surface and Volume Properties
  Accessible surface: 762.448  Positive charged surface: 529.523  Negative charged surface: 227.518  Volume: 424.75
  Hydrophobic surface: 666.267  Hydrophilic surface: 96.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00910992
CHEMDIV-ZINC03585461