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MMsINC code: MMs02180374

Type: Neutral
Formula: C₂₆H₂₇N₂O₃+

SMILES:

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

InChI:

InChI=1/C26H26N2O3/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30/h7-16H,4-6H2,1-3H3,(H,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.268 kcal/mol

Physical Properties
Molecular Weight: 415.513 g/mol	logS: -6.44003	SlogP: 4.77519	Reactive groups: 0

Topological Properties
Globularity: 0.073167	Sterimol/B1: 2.48902	Sterimol/B2: 4.29133	Sterimol/B3: 5.10663
Sterimol/B4: 11.038	Sterimol/L: 18.5426

Surface and Volume Properties
Accessible surface: 707.354	Positive charged surface: 473.755	Negative charged surface: 231.457	Volume: 413.875
Hydrophobic surface: 543.811	Hydrophilic surface: 163.543

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02180375
MDPI-ZINC03846903