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MMsINC code: MMs00762941

Type: Ionized
Formula: C₁₉H₁₉N₂O₂-

SMILES:

O=C([O-])CCCc1c2c([nH]c1-c1ncccc1)cc(cc2C)C

InChI:

InChI=1/C19H20N2O2/c1-12-10-13(2)18-14(6-5-8-17(22)23)19(21-16(18)11-12)15-7-3-4-9-20-15/h3-4,7,9-11,21H,5-6,8H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1391 kcal/mol

Physical Properties
Molecular Weight: 307.373 g/mol	logS: -4.10347	SlogP: 2.91931	Reactive groups: 0

Topological Properties
Globularity: 0.0651829	Sterimol/B1: 3.4836	Sterimol/B2: 3.94709	Sterimol/B3: 4.74774
Sterimol/B4: 8.36397	Sterimol/L: 14.6918

Surface and Volume Properties
Accessible surface: 564.168	Positive charged surface: 333.035	Negative charged surface: 227.087	Volume: 309.125
Hydrophobic surface: 437.275	Hydrophilic surface: 126.893

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00762940
CHEMBRIDGE-ZINC04137069