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ENAMINE-ZINC03210750

 MMsINC code: MMs01307498
Type: Neutral
Formula: C20H21N4O3+
SMILES:   O(C)c1cc(ccc1OC)C(=O)NNC(=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/h4-13,22H,1H2,2-3H3,(H,23,25)/p+1

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Potential Energy
Epot(MMFF94)=109.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.413 g/mol  logS: -3.95644  SlogP: 2.2139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0339088  Sterimol/B1: 3.44779  Sterimol/B2: 3.75767  Sterimol/B3: 4.22256
  Sterimol/B4: 7.04541  Sterimol/L: 21.5931 
 
 Surface and Volume Properties
  Accessible surface: 671.398  Positive charged surface: 502.088  Negative charged surface: 169.31  Volume: 356.125
  Hydrophobic surface: 457.404  Hydrophilic surface: 213.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01307499
ENAMINE-ZINC03210750