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ASINEX-ZINC04895607

 MMsINC code: MMs00397871
Type: Neutral
Formula: C23H33N3O3
SMILES:   O=C(NC1CCCC1)C(N(C(C)C)C(=O)C(=O)NC1CCCC1)c1ccccc1
InChI:   InChI=1/C23H33N3O3/c1-16(2)26(23(29)22(28)25-19-14-8-9-15-19)20(17-10-4-3-5-11-17)21(27)24-18-12-6-7-13-18/h3-5,10-11,16,18-20H,6-9,12-15H2,1-2H3,(H,24,27)(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -4.33642  SlogP: 3.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771518  Sterimol/B1: 3.05561  Sterimol/B2: 5.2543  Sterimol/B3: 5.29317
  Sterimol/B4: 6.51812  Sterimol/L: 18.147 
 
 Surface and Volume Properties
  Accessible surface: 674.088  Positive charged surface: 469.737  Negative charged surface: 204.351  Volume: 401.375
  Hydrophobic surface: 576.291  Hydrophilic surface: 97.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.