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ENAMINE-ZINC03885043

MMsINC code: MMs01526936

Type: Ionized
Formula: C₂₂H₁₉N₂O₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CC2)=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H20N2O2/c1-24(2)16-10-7-14(8-11-16)13-15-9-12-18-20(22(25)26)17-5-3-4-6-19(17)23-21(15)18/h3-8,10-11,13H,9,12H2,1-2H3,(H,25,26)/p-1/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5576 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.406 g/mol	logS: -4.60626	SlogP: 3.15107	Reactive groups: 0

Topological Properties
Globularity: 0.0386466	Sterimol/B1: 2.48271	Sterimol/B2: 4.34759	Sterimol/B3: 4.5263
Sterimol/B4: 5.54416	Sterimol/L: 18.7422

Surface and Volume Properties
Accessible surface: 607.78	Positive charged surface: 379.796	Negative charged surface: 222.603	Volume: 340.25
Hydrophobic surface: 512.88	Hydrophilic surface: 94.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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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Parent related molecule:

MMs01526935
ENAMINE-ZINC03885043