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ASINEX-ZINC04488041

 MMsINC code: MMs00341687
Type: Neutral
Formula: C22H27NO3
SMILES:   OC(=O)C1N(CCC1)C(=O)C12CC3(CC(C1)CC(C3)C2)c1ccccc1
InChI:   InChI=1/C22H27NO3/c24-19(25)18-7-4-8-23(18)20(26)22-12-15-9-16(13-22)11-21(10-15,14-22)17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14H2,(H,24,25)/t15-,16+,18-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -5.10537  SlogP: 3.6002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926348  Sterimol/B1: 3.37316  Sterimol/B2: 3.61874  Sterimol/B3: 4.05476
  Sterimol/B4: 6.85466  Sterimol/L: 15.7301 
 
 Surface and Volume Properties
  Accessible surface: 566.858  Positive charged surface: 389.669  Negative charged surface: 177.189  Volume: 343.125
  Hydrophobic surface: 465.467  Hydrophilic surface: 101.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00341688
ASINEX-ZINC04488041