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MMsINC code: MMs00915669

Type: Ionized
Formula: C₂₄H₂₅N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C24H26N2O3/c1-25-21-10-6-5-9-19(21)20(23(25)24(28)29)16-22(27)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7218 kcal/mol

Physical Properties
Molecular Weight: 389.475 g/mol	logS: -4.8247	SlogP: 2.92474	Reactive groups: 0

Topological Properties
Globularity: 0.0648936	Sterimol/B1: 2.98381	Sterimol/B2: 3.71811	Sterimol/B3: 4.37205
Sterimol/B4: 7.47949	Sterimol/L: 19.2088

Surface and Volume Properties
Accessible surface: 660.338	Positive charged surface: 417.994	Negative charged surface: 238.617	Volume: 389.375
Hydrophobic surface: 571.01	Hydrophilic surface: 89.328

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:

MMs00915668
CHEMDIV-ZINC03660287