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ENAMINE-ZINC03386333

 MMsINC code: MMs01410793
Type: Neutral
Formula: C22H25N2O3+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]C(C(=O)Nc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C22H24N2O3/c1-15(23-14-16-8-11-20(26-2)21(12-16)27-3)22(25)24-19-10-9-17-6-4-5-7-18(17)13-19/h4-13,15,23H,14H2,1-3H3,(H,24,25)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -5.40327  SlogP: 3.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328533  Sterimol/B1: 2.13164  Sterimol/B2: 3.65457  Sterimol/B3: 3.83673
  Sterimol/B4: 7.79957  Sterimol/L: 20.8854 
 
 Surface and Volume Properties
  Accessible surface: 679.583  Positive charged surface: 469.863  Negative charged surface: 200.288  Volume: 373.375
  Hydrophobic surface: 593.621  Hydrophilic surface: 85.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01410794
ENAMINE-ZINC03386333