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ASINEX-ZINC04966066

 MMsINC code: MMs00414939
Type: Neutral
Formula: C21H27N5O3
SMILES:   O(CC(=O)NNC(=O)C1CCN(CC1)c1nc(cc(n1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H27N5O3/c1-14-4-6-18(7-5-14)29-13-19(27)24-25-20(28)17-8-10-26(11-9-17)21-22-15(2)12-16(3)23-21/h4-7,12,17H,8-11,13H2,1-3H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.52823  SlogP: 1.84466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161727  Sterimol/B1: 2.97999  Sterimol/B2: 3.58696  Sterimol/B3: 4.55051
  Sterimol/B4: 5.05497  Sterimol/L: 23.8308 
 
 Surface and Volume Properties
  Accessible surface: 738.32  Positive charged surface: 499.403  Negative charged surface: 238.917  Volume: 385.5
  Hydrophobic surface: 598.009  Hydrophilic surface: 140.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.