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NCID-ZINC01726578

 MMsINC code: MMs02350292
Type: Neutral
Formula: C21H29NO
SMILES:   Oc1c(cc(cc1CNC(C)(C)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C21H29NO/c1-20(2,3)17-12-16(14-22-21(4,5)6)19(23)18(13-17)15-10-8-7-9-11-15/h7-13,22-23H,14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -6.19102  SlogP: 5.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116397  Sterimol/B1: 2.32167  Sterimol/B2: 2.47521  Sterimol/B3: 5.17439
  Sterimol/B4: 10.3861  Sterimol/L: 13.6451 
 
 Surface and Volume Properties
  Accessible surface: 608.31  Positive charged surface: 397.829  Negative charged surface: 206.259  Volume: 344.75
  Hydrophobic surface: 465.555  Hydrophilic surface: 142.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02350293
NCID-ZINC01726578