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NCID-ZINC04782914

 MMsINC code: MMs02405384
Type: Neutral
Formula: C21H27NO2
SMILES:   O(C)c1ccc(cc1)C(O)(C(C1NCCCC1)c1ccccc1)C
InChI:   InChI=1/C21H27NO2/c1-21(23,17-11-13-18(24-2)14-12-17)20(16-8-4-3-5-9-16)19-10-6-7-15-22-19/h3-5,8-9,11-14,19-20,22-23H,6-7,10,15H2,1-2H3/t19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.75851  SlogP: 4.1401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203568  Sterimol/B1: 2.00752  Sterimol/B2: 3.68688  Sterimol/B3: 4.36755
  Sterimol/B4: 8.9132  Sterimol/L: 16.0015 
 
 Surface and Volume Properties
  Accessible surface: 574.995  Positive charged surface: 410.962  Negative charged surface: 164.033  Volume: 338.5
  Hydrophobic surface: 530.635  Hydrophilic surface: 44.36
 
 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


MMs02405385
NCID-ZINC04782914