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PUBCHEM-ZINC06160762

 MMsINC code: MMs03572036
Type: Neutral
Formula: C24H21N5O2
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(n(c1)CCOc1ccccc1)cccc2)C
InChI:   InChI=1/C24H21N5O2/c1-15-21-22(18(13-25)23(26)31-24(21)28-27-15)19-14-29(20-10-6-5-9-17(19)20)11-12-30-16-7-3-2-4-8-16/h2-10,14,22H,11-12,26H2,1H3,(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -5.37677  SlogP: 4.2364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223185  Sterimol/B1: 2.19542  Sterimol/B2: 5.16861  Sterimol/B3: 7.06254
  Sterimol/B4: 7.75537  Sterimol/L: 16.4461 
 
 Surface and Volume Properties
  Accessible surface: 678.781  Positive charged surface: 401.123  Negative charged surface: 277.089  Volume: 394.25
  Hydrophobic surface: 470.588  Hydrophilic surface: 208.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.