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ENAMINE-ZINC05071410

 MMsINC code: MMs01582727
Type: Neutral
Formula: C20H21N4O3+
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\N=C(\C)/c1ccc(-n2cc[nH+]c2)cc1
InChI:   InChI=1/C20H20N4O3/c1-14(15-4-7-17(8-5-15)24-11-10-21-13-24)22-23-20(25)16-6-9-18(26-2)19(12-16)27-3/h4-13H,1-3H3,(H,23,25)/p+1/b22-14+

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Potential Energy
Epot(MMFF94)=123.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.413 g/mol  logS: -4.24277  SlogP: 2.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218348  Sterimol/B1: 2.18146  Sterimol/B2: 2.92726  Sterimol/B3: 3.42677
  Sterimol/B4: 7.80409  Sterimol/L: 21.9849 
 
 Surface and Volume Properties
  Accessible surface: 670.271  Positive charged surface: 503.847  Negative charged surface: 166.424  Volume: 359.875
  Hydrophobic surface: 483.719  Hydrophilic surface: 186.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01582728
ENAMINE-ZINC05071410