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CHEMBRIDGE-ZINC04989543

 MMsINC code: MMs00821827
Type: Neutral
Formula: C21H27NO
SMILES:   O(C)c1ccc(cc1)CCC(NC1CCCc2c1cccc2)C
InChI:   InChI=1/C21H27NO/c1-16(10-11-17-12-14-19(23-2)15-13-17)22-21-9-5-7-18-6-3-4-8-20(18)21/h3-4,6,8,12-16,21-22H,5,7,9-11H2,1-2H3/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.43497  SlogP: 4.77894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653309  Sterimol/B1: 2.24819  Sterimol/B2: 3.33733  Sterimol/B3: 4.06129
  Sterimol/B4: 9.3334  Sterimol/L: 17.6212 
 
 Surface and Volume Properties
  Accessible surface: 598.708  Positive charged surface: 408.665  Negative charged surface: 190.043  Volume: 337
  Hydrophobic surface: 558.899  Hydrophilic surface: 39.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00821828
CHEMBRIDGE-ZINC04989543