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ASINEX-ZINC00301549

 MMsINC code: MMs00113938
Type: Neutral
Formula: C22H26N2O
SMILES:   OC(CNCc1ccccc1)Cn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C22H26N2O/c25-18(15-23-14-17-8-2-1-3-9-17)16-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-4,6,8-10,12,18,23,25H,5,7,11,13-16H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -3.9899  SlogP: 4.20354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701146  Sterimol/B1: 2.18019  Sterimol/B2: 5.1939  Sterimol/B3: 5.33496
  Sterimol/B4: 6.58501  Sterimol/L: 16.9258 
 
 Surface and Volume Properties
  Accessible surface: 628.431  Positive charged surface: 423.218  Negative charged surface: 199.851  Volume: 352.5
  Hydrophobic surface: 575.81  Hydrophilic surface: 52.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00113939
ASINEX-ZINC00301549