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ASINEX-ZINC01361201

 MMsINC code: MMs00246431
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C(=O)c1cc(nc2c1cccc2)CC(C)C)C(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C23H30N2O3/c1-15(2)13-18-14-20(19-11-7-8-12-21(19)24-18)23(27)28-16(3)22(26)25-17-9-5-4-6-10-17/h7-8,11-12,14-17H,4-6,9-10,13H2,1-3H3,(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -5.87167  SlogP: 4.42747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553651  Sterimol/B1: 2.03968  Sterimol/B2: 3.93188  Sterimol/B3: 3.97956
  Sterimol/B4: 10.774  Sterimol/L: 17.9823 
 
 Surface and Volume Properties
  Accessible surface: 705.328  Positive charged surface: 484.721  Negative charged surface: 215.2  Volume: 389.5
  Hydrophobic surface: 578.238  Hydrophilic surface: 127.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.