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ASINEX-ZINC04092428

 MMsINC code: MMs00302563
Type: Neutral
Formula: C21H32N4O3
SMILES:   O=C(N(CC(=O)NC(C)(C)C)C1CCCC1)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C21H32N4O3/c1-15-11-12-22-17(13-15)23-18(26)9-10-20(28)25(16-7-5-6-8-16)14-19(27)24-21(2,3)4/h11-13,16H,5-10,14H2,1-4H3,(H,24,27)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=89.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -3.05455  SlogP: 2.79462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472878  Sterimol/B1: 3.70452  Sterimol/B2: 3.75029  Sterimol/B3: 3.93964
  Sterimol/B4: 7.4189  Sterimol/L: 20.4914 
 
 Surface and Volume Properties
  Accessible surface: 703.428  Positive charged surface: 508.643  Negative charged surface: 194.784  Volume: 394
  Hydrophobic surface: 546.533  Hydrophilic surface: 156.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.