MMsINC Database Search


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MMsINC code: MMs03082121

Type: Ionized
Formula: C₂₄H₂₃N₃O₃

SMILES:

O1C2=CC(=[N+](C)C)C=CC2=C(c2c1cc(N(C)C)cc2)c1ccc(N)cc1C(=O)[
O-]

InChI:

InChI=1/C24H23N3O3/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/h5-13,25H,1-4H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.264 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -5.57068	SlogP: 1.87669	Reactive groups: 0

Topological Properties
Globularity: 0.0631796	Sterimol/B1: 3.65532	Sterimol/B2: 3.90499	Sterimol/B3: 6.0102
Sterimol/B4: 8.6662	Sterimol/L: 16.3635

Surface and Volume Properties
Accessible surface: 663.589	Positive charged surface: 491.487	Negative charged surface: 169.574	Volume: 393.875
Hydrophobic surface: 532.625	Hydrophilic surface: 130.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs03082120
PUBCHEM-ZINC03873937