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MMsINC code: MMs01000005

Type: Ionized
Formula: C₂₃H₂₅N₂O₃-

SMILES:

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

InChI:

InChI=1/C23H26N2O3/c1-4-16-11-13-17(14-12-16)24(5-2)21(26)15-19-18-9-7-8-10-20(18)25(6-3)22(19)23(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7792 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.52059	SlogP: 3.44904	Reactive groups: 0

Topological Properties
Globularity: 0.127095	Sterimol/B1: 2.88401	Sterimol/B2: 3.62941	Sterimol/B3: 5.32657
Sterimol/B4: 8.05334	Sterimol/L: 17.5677

Surface and Volume Properties
Accessible surface: 655.267	Positive charged surface: 406.958	Negative charged surface: 244.969	Volume: 381.875
Hydrophobic surface: 516.005	Hydrophilic surface: 139.262

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

search links for this molecule:

Parent related molecule:

MMs01000004
CHEMDIV-ZINC06720681