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FDA-ZINC03830349

 MMsINC code: MMs01726137
Type: Neutral
Formula: C21H29NO2
SMILES:   OC12C3(CCCC1)CCN(C2Cc1c3cc(O)cc1)CC1CCC1
InChI:   InChI=1/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -3.45021  SlogP: 3.36557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19057  Sterimol/B1: 2.52965  Sterimol/B2: 3.9743  Sterimol/B3: 4.08167
  Sterimol/B4: 9.4686  Sterimol/L: 14.4606 
 
 Surface and Volume Properties
  Accessible surface: 551.645  Positive charged surface: 291.899  Negative charged surface: 103.267  Volume: 332
  Hydrophobic surface: 472.262  Hydrophilic surface: 79.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01726138
FDA-ZINC03830349