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CHEMDIV-ZINC05151010

 MMsINC code: MMs00993017
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NC(C)c1ccccc1)CCC=1C(=Nc2n(nc3nc(cc(c23)C)C)C=1C)C
InChI:   InChI=1/C24H27N5O/c1-14-13-15(2)25-23-22(14)24-27-17(4)20(18(5)29(24)28-23)11-12-21(30)26-16(3)19-9-7-6-8-10-19/h6-10,13,16H,11-12H2,1-5H3,(H,26,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -5.87078  SlogP: 5.13824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637016  Sterimol/B1: 2.18967  Sterimol/B2: 4.04911  Sterimol/B3: 5.30495
  Sterimol/B4: 7.47369  Sterimol/L: 21.3484 
 
 Surface and Volume Properties
  Accessible surface: 720.657  Positive charged surface: 427.279  Negative charged surface: 288.09  Volume: 402.125
  Hydrophobic surface: 610.271  Hydrophilic surface: 110.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.