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CHEMBRIDGE-ZINC04872509

 MMsINC code: MMs00808057
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C(=O)C(C)(c1ccccc1)c1ccccc1)C1CCCN(C1)C
InChI:   InChI=1/C21H25NO2/c1-21(17-10-5-3-6-11-17,18-12-7-4-8-13-18)20(23)24-19-14-9-15-22(2)16-19/h3-8,10-13,19H,9,14-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.12258  SlogP: 3.63  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130272  Sterimol/B1: 1.969  Sterimol/B2: 4.85508  Sterimol/B3: 6.61477
  Sterimol/B4: 6.83036  Sterimol/L: 13.9028 
 
 Surface and Volume Properties
  Accessible surface: 587.311  Positive charged surface: 406.923  Negative charged surface: 180.388  Volume: 336.625
  Hydrophobic surface: 555.375  Hydrophilic surface: 31.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00808058
CHEMBRIDGE-ZINC04872509