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ASINEX-ZINC01346995

 MMsINC code: MMs00242119
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(Nc1c(cc(cc1C)C)C)C1N(CCC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H27N3O2/c1-14-7-9-18(10-8-14)23-22(27)25-11-5-6-19(25)21(26)24-20-16(3)12-15(2)13-17(20)4/h7-10,12-13,19H,5-6,11H2,1-4H3,(H,23,27)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -5.13979  SlogP: 4.55528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13792  Sterimol/B1: 2.3429  Sterimol/B2: 3.87504  Sterimol/B3: 4.87094
  Sterimol/B4: 10.2091  Sterimol/L: 16.378 
 
 Surface and Volume Properties
  Accessible surface: 673.483  Positive charged surface: 439.194  Negative charged surface: 234.288  Volume: 371.75
  Hydrophobic surface: 628.211  Hydrophilic surface: 45.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.