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MMsINC code: MMs00467820

Type: Ionized
Formula: C₁₈H₁₇N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])c1ccccc1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C18H18N2O3/c21-17(15-10-13-8-4-5-9-14(13)11-19-15)20-16(18(22)23)12-6-2-1-3-7-12/h1-9,15-16,19H,10-11H2,(H,20,21)(H,22,23)/p-1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4595 kcal/mol

Physical Properties
Molecular Weight: 309.345 g/mol	logS: -3.50601	SlogP: 0.67017	Reactive groups: 0

Topological Properties
Globularity: 0.0956806	Sterimol/B1: 2.85092	Sterimol/B2: 2.96104	Sterimol/B3: 5.58339
Sterimol/B4: 6.20349	Sterimol/L: 15.9523

Surface and Volume Properties
Accessible surface: 552.67	Positive charged surface: 313.533	Negative charged surface: 239.137	Volume: 296.5
Hydrophobic surface: 416.081	Hydrophilic surface: 136.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00467819
AURORAFEINCHEMIE-ZINC04084507