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CHEMDIV-ZINC01791910

 MMsINC code: MMs00868331
Type: Neutral
Formula: C24H33NO
SMILES:   O1CCC(CC1(C)C)C(CCNC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H33NO/c1-19(20-10-6-4-7-11-20)25-16-14-23(21-12-8-5-9-13-21)22-15-17-26-24(2,3)18-22/h4-13,19,22-23,25H,14-18H2,1-3H3/t19-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.534 g/mol  logS: -4.78406  SlogP: 5.8118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807153  Sterimol/B1: 3.60721  Sterimol/B2: 4.08245  Sterimol/B3: 4.75883
  Sterimol/B4: 7.52317  Sterimol/L: 17.9625 
 
 Surface and Volume Properties
  Accessible surface: 666.453  Positive charged surface: 449.418  Negative charged surface: 217.035  Volume: 386.375
  Hydrophobic surface: 592.382  Hydrophilic surface: 74.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00868332
CHEMDIV-ZINC01791910