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ASINEX-ZINC04725604

 MMsINC code: MMs00366161
Type: Ionized
Formula: C22H27N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)C(CC)c1ccccc1
InChI:   InChI=1/C22H26N2O3/c1-2-19(18-6-4-3-5-7-18)22(25)24-12-10-23(11-13-24)15-17-8-9-20-21(14-17)27-16-26-20/h3-9,14,19H,2,10-13,15-16H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -3.94882  SlogP: 2.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136172  Sterimol/B1: 2.64491  Sterimol/B2: 5.26749  Sterimol/B3: 5.31117
  Sterimol/B4: 6.38211  Sterimol/L: 17.7641 
 
 Surface and Volume Properties
  Accessible surface: 637.529  Positive charged surface: 462.833  Negative charged surface: 174.697  Volume: 372.375
  Hydrophobic surface: 522.519  Hydrophilic surface: 115.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00366160
ASINEX-ZINC04725604