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ASINEX-ZINC00897976

 MMsINC code: MMs00211765
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(NCc1cccnc1)c1ccc(NC(=O)CCC2CCCC2)cc1
InChI:   InChI=1/C21H25N3O2/c25-20(12-7-16-4-1-2-5-16)24-19-10-8-18(9-11-19)21(26)23-15-17-6-3-13-22-14-17/h3,6,8-11,13-14,16H,1-2,4-5,7,12,15H2,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.92605  SlogP: 4.1869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270677  Sterimol/B1: 2.4945  Sterimol/B2: 2.70994  Sterimol/B3: 4.83728
  Sterimol/B4: 5.68095  Sterimol/L: 22.2035 
 
 Surface and Volume Properties
  Accessible surface: 666.838  Positive charged surface: 475.092  Negative charged surface: 191.746  Volume: 355.375
  Hydrophobic surface: 562.283  Hydrophilic surface: 104.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.