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PUBCHEM-ZINC06295044

 MMsINC code: MMs03663766
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C(N(Cc1nc2c(n1C)cccc2)CCc1c2c([nH]c1)cccc2)C(NC(=O)C)C
InChI:   InChI=1/C24H27N5O2/c1-16(26-17(2)30)24(31)29(13-12-18-14-25-20-9-5-4-8-19(18)20)15-23-27-21-10-6-7-11-22(21)28(23)3/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.19696  SlogP: 3.77607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124687  Sterimol/B1: 2.22165  Sterimol/B2: 4.07301  Sterimol/B3: 5.84953
  Sterimol/B4: 10.3573  Sterimol/L: 16.0272 
 
 Surface and Volume Properties
  Accessible surface: 703.877  Positive charged surface: 428.932  Negative charged surface: 269.927  Volume: 412.375
  Hydrophobic surface: 564.129  Hydrophilic surface: 139.748
 
 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.