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CHEMDIV-ZINC03904911

 MMsINC code: MMs00918812
Type: Neutral
Formula: C21H33NO2
SMILES:   O(C(=O)c1ccc(cc1)C(C)(C)C)C(CN1C(CCCC1C)C)C
InChI:   InChI=1/C21H33NO2/c1-15-8-7-9-16(2)22(15)14-17(3)24-20(23)18-10-12-19(13-11-18)21(4,5)6/h10-13,15-17H,7-9,14H2,1-6H3/t15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.5 g/mol  logS: -5.41986  SlogP: 4.7923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113191  Sterimol/B1: 3.31489  Sterimol/B2: 5.22841  Sterimol/B3: 5.23849
  Sterimol/B4: 5.47802  Sterimol/L: 16.1197 
 
 Surface and Volume Properties
  Accessible surface: 621.965  Positive charged surface: 422.847  Negative charged surface: 199.118  Volume: 361.125
  Hydrophobic surface: 489.723  Hydrophilic surface: 132.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00918813
CHEMDIV-ZINC03904911