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ASINEX-ZINC04816465

 MMsINC code: MMs00373342
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(N1c2n(ncn2)C(CC1c1ccc(cc1)C)c1ccccc1)CCC
InChI:   InChI=1/C22H24N4O/c1-3-7-21(27)25-19(18-12-10-16(2)11-13-18)14-20(17-8-5-4-6-9-17)26-22(25)23-15-24-26/h4-6,8-13,15,19-20H,3,7,14H2,1-2H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -5.65991  SlogP: 4.64502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134346  Sterimol/B1: 2.08122  Sterimol/B2: 3.81324  Sterimol/B3: 4.7805
  Sterimol/B4: 10.6151  Sterimol/L: 15.1048 
 
 Surface and Volume Properties
  Accessible surface: 634.856  Positive charged surface: 434.668  Negative charged surface: 200.188  Volume: 361.75
  Hydrophobic surface: 542.74  Hydrophilic surface: 92.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.