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MMsINC code: MMs02817836

Type: Ionized
Formula: C₂₃H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)CCn1c-2c(CCc3c-2cccc3)c2cc(OC)ccc12

InChI:

InChI=1/C23H26N2O2/c1-26-18-7-9-22-21(16-18)20-8-6-17-4-2-3-5-19(17)23(20)25(22)11-10-24-12-14-27-15-13-24/h2-5,7,9,16H,6,8,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.37 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -4.71168	SlogP: 2.59694	Reactive groups: 0

Topological Properties
Globularity: 0.0656724	Sterimol/B1: 1.969	Sterimol/B2: 3.20594	Sterimol/B3: 3.55662
Sterimol/B4: 12.7116	Sterimol/L: 14.7908

Surface and Volume Properties
Accessible surface: 635.063	Positive charged surface: 481.595	Negative charged surface: 147.808	Volume: 375.625
Hydrophobic surface: 586.877	Hydrophilic surface: 48.186

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02817835
PUBCHEM-ZINC01652489