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ENAMINE-ZINC03351485

 MMsINC code: MMs01389911
Type: Neutral
Formula: C24H25N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH2+]C(C(=O)Nc1cc(cc(c1)C)C)c1ccccc1
InChI:   InChI=1/C24H24N2O3/c1-16-10-17(2)12-20(11-16)26-24(27)23(19-6-4-3-5-7-19)25-14-18-8-9-21-22(13-18)29-15-28-21/h3-13,23,25H,14-15H2,1-2H3,(H,26,27)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.475 g/mol  logS: -5.76826  SlogP: 3.83744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063102  Sterimol/B1: 3.32455  Sterimol/B2: 4.97699  Sterimol/B3: 6.26932
  Sterimol/B4: 6.48204  Sterimol/L: 19.6983 
 
 Surface and Volume Properties
  Accessible surface: 698.375  Positive charged surface: 443.742  Negative charged surface: 254.633  Volume: 392.75
  Hydrophobic surface: 600.4  Hydrophilic surface: 97.975
 
 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


MMs01389912
ENAMINE-ZINC03351485