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ASINEX-ZINC04231110

 MMsINC code: MMs00320610
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(CC)c1cc2C=C(CN(C(=O)c3cccnc3)C3CCCC3)C(=O)Nc2cc1
InChI:   InChI=1/C23H25N3O3/c1-2-29-20-9-10-21-17(13-20)12-18(22(27)25-21)15-26(19-7-3-4-8-19)23(28)16-6-5-11-24-14-16/h5-6,9-14,19H,2-4,7-8,15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.13463  SlogP: 3.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961471  Sterimol/B1: 3.06341  Sterimol/B2: 5.70456  Sterimol/B3: 5.96496
  Sterimol/B4: 6.57145  Sterimol/L: 16.9973 
 
 Surface and Volume Properties
  Accessible surface: 648.168  Positive charged surface: 444.725  Negative charged surface: 203.443  Volume: 375.5
  Hydrophobic surface: 531.507  Hydrophilic surface: 116.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.