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MMsINC code: MMs03212358

Type: Neutral
Formula: C₂₄H₂₃N₂O₃+

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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.949 kcal/mol

Physical Properties
Molecular Weight: 387.459 g/mol	logS: -5.58935	SlogP: 3.62919	Reactive groups: 0

Topological Properties
Globularity: 0.0912118	Sterimol/B1: 4.15627	Sterimol/B2: 4.52394	Sterimol/B3: 5.15801
Sterimol/B4: 8.78669	Sterimol/L: 16.5651

Surface and Volume Properties
Accessible surface: 651.806	Positive charged surface: 482.496	Negative charged surface: 166.793	Volume: 377.25
Hydrophobic surface: 573.307	Hydrophilic surface: 78.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03212359
PUBCHEM-ZINC05140632