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MMsINC code: MMs03212359

Type: Ionized
Formula: C₂₄H₂₂N₂O₃

SMILES:

O1C2=CC(=[N+](C)C)C=CC2=C(c2c1cc(N(C)C)cc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C24H22N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.008 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.8498	SlogP: 2.29449	Reactive groups: 0

Topological Properties
Globularity: 0.0629306	Sterimol/B1: 3.61405	Sterimol/B2: 3.9014	Sterimol/B3: 5.38347
Sterimol/B4: 8.33156	Sterimol/L: 16.4603

Surface and Volume Properties
Accessible surface: 643.606	Positive charged surface: 460.822	Negative charged surface: 180.257	Volume: 382.875
Hydrophobic surface: 577.304	Hydrophilic surface: 66.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03212358
PUBCHEM-ZINC05140632