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CHEMDIV-ZINC05061805

 MMsINC code: MMs00986127
Type: Neutral
Formula: C22H29NO
SMILES:   OC1(C)C(CCC)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO/c1-4-11-19-21(18-14-9-6-10-15-18)23-20(16(2)22(19,3)24)17-12-7-5-8-13-17/h5-10,12-16,19-21,23-24H,4,11H2,1-3H3/t16-,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -5.00431  SlogP: 5.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308234  Sterimol/B1: 2.55066  Sterimol/B2: 3.21474  Sterimol/B3: 5.60197
  Sterimol/B4: 7.94845  Sterimol/L: 13.7709 
 
 Surface and Volume Properties
  Accessible surface: 550.86  Positive charged surface: 359.681  Negative charged surface: 191.179  Volume: 337.75
  Hydrophobic surface: 465.734  Hydrophilic surface: 85.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00986128
CHEMDIV-ZINC05061805