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PUBCHEM-ZINC00961455

 MMsINC code: MMs02744811
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(CC(C)C)C(Nc2ccc(cc2)C(=O)NCc2ncccc2)c2c1cccc2
InChI:   InChI=1/C25H26N4O2/c1-17(2)16-29-23(21-8-3-4-9-22(21)25(29)31)28-19-12-10-18(11-13-19)24(30)27-15-20-7-5-6-14-26-20/h3-14,17,23,28H,15-16H2,1-2H3,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.55851  SlogP: 4.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109213  Sterimol/B1: 2.86118  Sterimol/B2: 4.91371  Sterimol/B3: 5.11574
  Sterimol/B4: 9.2189  Sterimol/L: 18.6187 
 
 Surface and Volume Properties
  Accessible surface: 717.314  Positive charged surface: 451.46  Negative charged surface: 265.854  Volume: 412.25
  Hydrophobic surface: 580.436  Hydrophilic surface: 136.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.