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ENAMINE-ZINC04485217

 MMsINC code: MMs01541436
Type: Neutral
Formula: C18H18N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)C(C(=O)N(C)c1ccccc1)C
InChI:   InChI=1/C18H17N3O3/c1-13(17(22)20(2)14-8-4-3-5-9-14)24-18(23)15-12-21-11-7-6-10-16(21)19-15/h3-13H,1-2H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=73.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -3.34363  SlogP: 2.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289557  Sterimol/B1: 2.30188  Sterimol/B2: 2.40104  Sterimol/B3: 4.16134
  Sterimol/B4: 7.80311  Sterimol/L: 18.2442 
 
 Surface and Volume Properties
  Accessible surface: 587.959  Positive charged surface: 387.275  Negative charged surface: 200.685  Volume: 313.875
  Hydrophobic surface: 437.755  Hydrophilic surface: 150.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01541437
ENAMINE-ZINC04485217