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IBS-ZINC02426134

 MMsINC code: MMs01860165
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CCn1c2nc3c(nc2c(C(=O)NC(CCc2ccccc2)C)c1N)cccc3)C
InChI:   InChI=1/C24H27N5O2/c1-16(12-13-17-8-4-3-5-9-17)26-24(30)20-21-23(29(22(20)25)14-15-31-2)28-19-11-7-6-10-18(19)27-21/h3-11,16H,12-15,25H2,1-2H3,(H,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.22567  SlogP: 3.83057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100904  Sterimol/B1: 2.2869  Sterimol/B2: 3.85204  Sterimol/B3: 5.0261
  Sterimol/B4: 11.7388  Sterimol/L: 18.7717 
 
 Surface and Volume Properties
  Accessible surface: 753.517  Positive charged surface: 500.286  Negative charged surface: 253.231  Volume: 414.875
  Hydrophobic surface: 616.955  Hydrophilic surface: 136.562
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.