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PUBCHEM-ZINC01848257

 MMsINC code: MMs02824804
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.028 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: 0.16073  Sterimol/B1: 2.83994  Sterimol/B2: 6.1056  Sterimol/B3: 6.67375
  Sterimol/B4: 7.70341  Sterimol/L: 15.9501 
 
 Surface and Volume Properties
  Accessible surface: 689.294  Positive charged surface: 404.969  Negative charged surface: 284.325  Volume: 416.875
  Hydrophobic surface: 620.85  Hydrophilic surface: 68.444
 
 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.