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MMsINC code: MMs00927625

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CC)c1cc(ccc1)C)CC

InChI:

InChI=1/C22H24N2O3/c1-4-23(16-10-8-9-15(3)13-16)20(25)14-18-17-11-6-7-12-19(17)24(5-2)21(18)22(26)27/h6-13H,4-5,14H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0579 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.00537	SlogP: 3.19509	Reactive groups: 0

Topological Properties
Globularity: 0.0763185	Sterimol/B1: 3.10552	Sterimol/B2: 3.99042	Sterimol/B3: 4.54523
Sterimol/B4: 6.90672	Sterimol/L: 16.5936

Surface and Volume Properties
Accessible surface: 625.113	Positive charged surface: 372.25	Negative charged surface: 249.533	Volume: 365.875
Hydrophobic surface: 503.968	Hydrophilic surface: 121.145

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:

MMs00927624
CHEMDIV-ZINC04116192