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MMsINC code: MMs03961346

Type: Ionized
Formula: C₂₀H₁₇N₂O₃-

SMILES:

O=C1N(CC(=O)[O-])C(c2c1cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H18N2O3/c1-12-18(15-9-5-6-10-16(15)21(12)2)19-13-7-3-4-8-14(13)20(25)22(19)11-17(23)24/h3-10,19H,11H2,1-2H3,(H,23,24)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8929 kcal/mol

Physical Properties
Molecular Weight: 333.367 g/mol	logS: -4.06891	SlogP: 2.23652	Reactive groups: 0

Topological Properties
Globularity: 0.430092	Sterimol/B1: 3.31803	Sterimol/B2: 3.6453	Sterimol/B3: 6.29774
Sterimol/B4: 7.67667	Sterimol/L: 12.5964

Surface and Volume Properties
Accessible surface: 535.037	Positive charged surface: 295.188	Negative charged surface: 239.561	Volume: 318.875
Hydrophobic surface: 420.047	Hydrophilic surface: 114.99

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

MMs03961345
VITASM-ZINC04731419