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ENAMINE-ZINC04485311

 MMsINC code: MMs01541588
Type: Neutral
Formula: C23H20N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H19N3O3/c27-21(16-29-23(28)19-15-26-14-8-7-13-20(26)24-19)25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15,22H,16H2,(H,25,27)/p+1

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Potential Energy
Epot(MMFF94)=69.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.431 g/mol  logS: -4.83435  SlogP: 2.9578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763078  Sterimol/B1: 2.49957  Sterimol/B2: 3.32435  Sterimol/B3: 4.76396
  Sterimol/B4: 8.81932  Sterimol/L: 19.3851 
 
 Surface and Volume Properties
  Accessible surface: 690.441  Positive charged surface: 426.143  Negative charged surface: 264.299  Volume: 374.625
  Hydrophobic surface: 537.756  Hydrophilic surface: 152.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01541589
ENAMINE-ZINC04485311