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ASINEX-ZINC00903538

 MMsINC code: MMs00213741
Type: Neutral
Formula: C25H29FN6O2
SMILES:   Fc1ccccc1N(C(CC)C(=O)NC1CCCC1)C(=O)Cn1nc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C25H29FN6O2/c1-3-21(25(34)27-19-8-4-5-9-19)32(22-11-7-6-10-20(22)26)23(33)16-31-29-24(28-30-31)18-14-12-17(2)13-15-18/h6-7,10-15,19,21H,3-5,8-9,16H2,1-2H3,(H,27,34)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.545 g/mol  logS: -6.23194  SlogP: 3.92462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783837  Sterimol/B1: 2.50651  Sterimol/B2: 4.83769  Sterimol/B3: 7.18809
  Sterimol/B4: 7.25798  Sterimol/L: 21.6245 
 
 Surface and Volume Properties
  Accessible surface: 770.99  Positive charged surface: 472.824  Negative charged surface: 298.166  Volume: 441.375
  Hydrophobic surface: 650.421  Hydrophilic surface: 120.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.