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CHEMBLOCK-ZINC04597901

 MMsINC code: MMs00560694
Type: Neutral
Formula: C20H25NO
SMILES:   OC(C)(C)C1(N(CCc2c1cccc2)Cc1ccccc1)C
InChI:   InChI=1/C20H25NO/c1-19(2,22)20(3)18-12-8-7-11-17(18)13-14-21(20)15-16-9-5-4-6-10-16/h4-12,22H,13-15H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.98719  SlogP: 4.30887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171443  Sterimol/B1: 1.969  Sterimol/B2: 4.26566  Sterimol/B3: 5.76281
  Sterimol/B4: 5.98265  Sterimol/L: 14.5629 
 
 Surface and Volume Properties
  Accessible surface: 516.735  Positive charged surface: 320.763  Negative charged surface: 195.972  Volume: 310.625
  Hydrophobic surface: 440.736  Hydrophilic surface: 75.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00560695
CHEMBLOCK-ZINC04597901