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PUBCHEM-ZINC01848253

 MMsINC code: MMs02824803
Type: Neutral
Formula: C27H26N4O
SMILES:   O=C1N(C(C(C)C)c2[nH]c3cc(C)c(cc3n2)C)C(=Nc2c1cccc2)c1ccccc1
InChI:   InChI=1/C27H26N4O/c1-16(2)24(25-28-22-14-17(3)18(4)15-23(22)29-25)31-26(19-10-6-5-7-11-19)30-21-13-9-8-12-20(21)27(31)32/h5-16,24H,1-4H3,(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -7.55137  SlogP: 6.20664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116621  Sterimol/B1: 2.60279  Sterimol/B2: 4.92724  Sterimol/B3: 5.98458
  Sterimol/B4: 8.15978  Sterimol/L: 16.4931 
 
 Surface and Volume Properties
  Accessible surface: 688.727  Positive charged surface: 416.646  Negative charged surface: 272.082  Volume: 416.125
  Hydrophobic surface: 613.747  Hydrophilic surface: 74.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.