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ASINEX-ZINC00134450

 MMsINC code: MMs00080847
Type: Neutral
Formula: C21H26N2O
SMILES:   OC(CN1CCCCCC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C21H26N2O/c24-17(15-22-13-7-1-2-8-14-22)16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17,24H,1-2,7-8,13-16H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.06674  SlogP: 4.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956141  Sterimol/B1: 2.97147  Sterimol/B2: 3.63388  Sterimol/B3: 4.25108
  Sterimol/B4: 8.93808  Sterimol/L: 14.9618 
 
 Surface and Volume Properties
  Accessible surface: 585.939  Positive charged surface: 388.848  Negative charged surface: 186.234  Volume: 335.875
  Hydrophobic surface: 570.408  Hydrophilic surface: 15.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00080848
ASINEX-ZINC00134450