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MMsINC code: MMs03041879

Type: Ionized
Formula: C₂₃H₃₀ClN₂O₂+

SMILES:

Clc1cc(c2[nH]c(-c3cc(OCC)c(OCC)cc3)c(c2c1)CCCC[NH3+])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6582 kcal/mol

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

Topological Properties
Globularity: 0.211628	Sterimol/B1: 2.67406	Sterimol/B2: 5.41392	Sterimol/B3: 7.49989
Sterimol/B4: 8.29528	Sterimol/L: 18.1182

Surface and Volume Properties
Accessible surface: 754.5	Positive charged surface: 531.505	Negative charged surface: 218.157	Volume: 409
Hydrophobic surface: 604.268	Hydrophilic surface: 150.232

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:

MMs03041878
PUBCHEM-ZINC03687169