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ASINEX-ZINC00634768

 MMsINC code: MMs00144047
Type: Neutral
Formula: C24H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1Nc1cc(ccc1)C)N(C)C(=O)N(C)C2=O)c1ccccc1C
InChI:   InChI=1/C24H27N5O4/c1-15-8-7-10-17(12-15)25-23-26-21-20(22(31)28(4)24(32)27(21)3)29(23)13-18(30)14-33-19-11-6-5-9-16(19)2/h5-12,18,30H,13-14H2,1-4H3,(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.511 g/mol  logS: -5.18696  SlogP: 3.59164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772651  Sterimol/B1: 2.0237  Sterimol/B2: 3.9992  Sterimol/B3: 4.70478
  Sterimol/B4: 13.5793  Sterimol/L: 18.0756 
 
 Surface and Volume Properties
  Accessible surface: 753.645  Positive charged surface: 517.135  Negative charged surface: 236.51  Volume: 425.875
  Hydrophobic surface: 636.626  Hydrophilic surface: 117.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.