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NCID-ZINC04777543

 MMsINC code: MMs02404764
Type: Neutral
Formula: C21H27NO
SMILES:   OC(C(N1CCC(CC1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-16-13-14-22(17(2)15-16)20(18-9-5-3-6-10-18)21(23)19-11-7-4-8-12-19/h3-12,16-17,20-21,23H,13-15H2,1-2H3/t16-,17-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.41827  SlogP: 4.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129029  Sterimol/B1: 3.62244  Sterimol/B2: 3.72951  Sterimol/B3: 4.34619
  Sterimol/B4: 6.47368  Sterimol/L: 15.0839 
 
 Surface and Volume Properties
  Accessible surface: 540.072  Positive charged surface: 366.711  Negative charged surface: 173.361  Volume: 330.5
  Hydrophobic surface: 480.245  Hydrophilic surface: 59.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02404765
NCID-ZINC04777543