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ASINEX-ZINC00921793

 MMsINC code: MMs00221541
Type: Neutral
Formula: C28H32N4O2
SMILES:   O=C(N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C(C)C)c1ccccc1)c1nccnc1
InChI:   InChI=1/C28H32N4O2/c1-20(2)21-13-15-22(16-14-21)26(27(33)31-23-9-5-3-6-10-23)32(24-11-7-4-8-12-24)28(34)25-19-29-17-18-30-25/h4,7-8,11-20,23,26H,3,5-6,9-10H2,1-2H3,(H,31,33)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.59 g/mol  logS: -5.80149  SlogP: 5.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118526  Sterimol/B1: 3.36663  Sterimol/B2: 4.28657  Sterimol/B3: 4.62843
  Sterimol/B4: 12.6243  Sterimol/L: 15.7481 
 
 Surface and Volume Properties
  Accessible surface: 729.896  Positive charged surface: 556.98  Negative charged surface: 172.916  Volume: 458.5
  Hydrophobic surface: 627.186  Hydrophilic surface: 102.71
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.