MMsINC Database Search


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MMsINC code: MMs03415918

Type: Ionized
Formula: C₂₄H₂₄N₃O₃-

SMILES:

O1c2c(ccc(N(C)C)c2)C(c2c1cc(N(C)C)cc2)c1ccc(N)cc1C(=O)[O-]

InChI:

InChI=1/C24H25N3O3/c1-26(2)15-6-9-18-21(12-15)30-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(25)11-20(17)24(28)29/h5-13,23H,25H2,1-4H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.925 kcal/mol

Physical Properties
Molecular Weight: 402.474 g/mol	logS: -5.18477	SlogP: 3.0502	Reactive groups: 0

Topological Properties
Globularity: 0.132054	Sterimol/B1: 4.41038	Sterimol/B2: 4.55948	Sterimol/B3: 4.96442
Sterimol/B4: 9.34611	Sterimol/L: 16.6457

Surface and Volume Properties
Accessible surface: 672.444	Positive charged surface: 483.658	Negative charged surface: 188.785	Volume: 396
Hydrophobic surface: 542.42	Hydrophilic surface: 130.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03415917
PUBCHEM-ZINC05849522