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NCID-ZINC05104241

MMsINC code: MMs02440580

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)[O-])C(NC1C)c1ccccc1

InChI:

InChI=1/C19H20N2O3/c1-13-18(22)21(17(20-13)15-10-6-3-7-11-15)16(19(23)24)12-14-8-4-2-5-9-14/h2-11,13,16-17,20H,12H2,1H3,(H,23,24)/p-1/t13-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4223 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -3.6344	SlogP: 0.96217	Reactive groups: 0

Topological Properties
Globularity: 0.564632	Sterimol/B1: 2.37347	Sterimol/B2: 4.98858	Sterimol/B3: 5.99076
Sterimol/B4: 8.08488	Sterimol/L: 11.2742

Surface and Volume Properties
Accessible surface: 517.836	Positive charged surface: 300.753	Negative charged surface: 217.082	Volume: 319.375
Hydrophobic surface: 383.475	Hydrophilic surface: 134.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02440579
NCID-ZINC05104241