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MMsINC code: MMs00915708

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(C)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C22H24N2O3/c1-14(2)15-9-11-16(12-10-15)23(3)20(25)13-18-17-7-5-6-8-19(17)24(4)21(18)22(26)27/h5-12,14H,13H2,1-4H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5571 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.38139	SlogP: 3.22987	Reactive groups: 0

Topological Properties
Globularity: 0.0975041	Sterimol/B1: 2.19917	Sterimol/B2: 5.08908	Sterimol/B3: 5.71067
Sterimol/B4: 6.56751	Sterimol/L: 17.5135

Surface and Volume Properties
Accessible surface: 633.95	Positive charged surface: 404.852	Negative charged surface: 224.953	Volume: 365
Hydrophobic surface: 511.902	Hydrophilic surface: 122.048

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:

MMs00915707
CHEMDIV-ZINC03660320