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ASINEX-ZINC02180636

 MMsINC code: MMs00264544
Type: Neutral
Formula: C21H31N3O
SMILES:   O=C(NCCCn1ccnc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C21H31N3O/c1-20(2,3)17-12-16(13-18(14-17)21(4,5)6)19(25)23-8-7-10-24-11-9-22-15-24/h9,11-15H,7-8,10H2,1-6H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -6.06451  SlogP: 4.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547681  Sterimol/B1: 2.02591  Sterimol/B2: 3.61421  Sterimol/B3: 3.74968
  Sterimol/B4: 8.93208  Sterimol/L: 18.0295 
 
 Surface and Volume Properties
  Accessible surface: 668.155  Positive charged surface: 478.492  Negative charged surface: 189.663  Volume: 371.875
  Hydrophobic surface: 486.028  Hydrophilic surface: 182.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.