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ASINEX-ZINC04512179

 MMsINC code: MMs00346662
Type: Neutral
Formula: C21H27N3O2
SMILES:   O=C(N1CCc2cc(NC(=O)NC34CC5CC(C3)CC(C4)C5)ccc12)C
InChI:   InChI=1/C21H27N3O2/c1-13(25)24-5-4-17-9-18(2-3-19(17)24)22-20(26)23-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-3,9,14-16H,4-8,10-12H2,1H3,(H2,22,23,26)/t14-,15+,16-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.542  SlogP: 3.68587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539959  Sterimol/B1: 3.19068  Sterimol/B2: 3.64339  Sterimol/B3: 4.1333
  Sterimol/B4: 5.6081  Sterimol/L: 17.306 
 
 Surface and Volume Properties
  Accessible surface: 598.725  Positive charged surface: 443.502  Negative charged surface: 155.223  Volume: 344.5
  Hydrophobic surface: 507.416  Hydrophilic surface: 91.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.