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MMsINC code: MMs03067031

Type: Ionized
Formula: C₂₃H₃₀ClN₂O₂+

SMILES:

Clc1ccc2c([nH]c(-c3cc(OCC)c(OCC)cc3)c2CCCC[NH3+])c1C

InChI:

InChI=1/C23H29ClN2O2/c1-4-27-20-12-9-16(14-21(20)28-5-2)23-17(8-6-7-13-25)18-10-11-19(24)15(3)22(18)26-23/h9-12,14,26H,4-8,13,25H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7154 kcal/mol

Physical Properties
Molecular Weight: 401.958 g/mol	logS: -5.82544	SlogP: 5.15869	Reactive groups: 0

Topological Properties
Globularity: 0.21053	Sterimol/B1: 2.62936	Sterimol/B2: 5.19106	Sterimol/B3: 7.48248
Sterimol/B4: 8.43392	Sterimol/L: 17.8668

Surface and Volume Properties
Accessible surface: 749.889	Positive charged surface: 530.358	Negative charged surface: 214.898	Volume: 408.125
Hydrophobic surface: 600.646	Hydrophilic surface: 149.243

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03067030
PUBCHEM-ZINC03741631