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MMsINC code: MMs02387368

Type: Ionized
Formula: C₂₃H₃₀ClN₂O₃+

SMILES:

Clc1cc(Cc2ccccc2)c(OCCC[NH+]2CCN(CC2)C(OCC)=O)cc1

InChI:

InChI=1/C23H29ClN2O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-6-16-29-22-10-9-21(24)18-20(22)17-19-7-4-3-5-8-19/h3-5,7-10,18H,2,6,11-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7888 kcal/mol

Physical Properties
Molecular Weight: 417.957 g/mol	logS: -4.6672	SlogP: 3.05667	Reactive groups: 0

Topological Properties
Globularity: 0.0435794	Sterimol/B1: 2.78825	Sterimol/B2: 3.87258	Sterimol/B3: 4.57008
Sterimol/B4: 7.93629	Sterimol/L: 20.1042

Surface and Volume Properties
Accessible surface: 756.52	Positive charged surface: 508.582	Negative charged surface: 247.938	Volume: 418.5
Hydrophobic surface: 674.882	Hydrophilic surface: 81.638

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:

MMs02387367
NCID-ZINC04429331