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CHEMDIV-ZINC00197926

 MMsINC code: MMs00838054
Type: Neutral
Formula: C21H34N2O2
SMILES:   Oc1cc(C(C)(C)C)c(cc1C(C)(C)C)CCC(=O)N1CCNCC1
InChI:   InChI=1/C21H34N2O2/c1-20(2,3)16-14-18(24)17(21(4,5)6)13-15(16)7-8-19(25)23-11-9-22-10-12-23/h13-14,22,24H,7-12H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.515 g/mol  logS: -4.64795  SlogP: 3.35157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121852  Sterimol/B1: 2.30425  Sterimol/B2: 3.09614  Sterimol/B3: 5.11224
  Sterimol/B4: 8.92824  Sterimol/L: 16.1738 
 
 Surface and Volume Properties
  Accessible surface: 610.242  Positive charged surface: 462.169  Negative charged surface: 148.073  Volume: 368.625
  Hydrophobic surface: 436.826  Hydrophilic surface: 173.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00838055
CHEMDIV-ZINC00197926