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IBS-ZINC01318763

 MMsINC code: MMs01767133
Type: Neutral
Formula: C21H26N2O2
SMILES:   O1C(CN(CC1C)CC(O)Cn1c2c(c3c1cccc3)cccc2)C
InChI:   InChI=1/C21H26N2O2/c1-15-11-22(12-16(2)25-15)13-17(24)14-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-10,15-17,24H,11-14H2,1-2H3/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.05672  SlogP: 3.531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915941  Sterimol/B1: 3.37708  Sterimol/B2: 4.44348  Sterimol/B3: 4.67432
  Sterimol/B4: 6.93067  Sterimol/L: 16.1066 
 
 Surface and Volume Properties
  Accessible surface: 613.527  Positive charged surface: 399.322  Negative charged surface: 202.749  Volume: 347.25
  Hydrophobic surface: 531.5  Hydrophilic surface: 82.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01767134
IBS-ZINC01318763