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MMsINC code: MMs03042105

Type: Ionized
Formula: C₂₃H₂₃Cl₂N₂O+

SMILES:

Clc1c2c([nH]c(-c3cc4c(cc3OC)cccc4)c2CCCC[NH3+])cc(Cl)c1

InChI:

InChI=1/C23H22Cl2N2O/c1-28-21-11-15-7-3-2-6-14(15)10-18(21)23-17(8-4-5-9-26)22-19(25)12-16(24)13-20(22)27-23/h2-3,6-7,10-13,27H,4-5,8-9,26H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8844 kcal/mol

Physical Properties
Molecular Weight: 414.356 g/mol	logS: -7.57234	SlogP: 5.86807	Reactive groups: 0

Topological Properties
Globularity: 0.263402	Sterimol/B1: 2.24655	Sterimol/B2: 6.04971	Sterimol/B3: 8.42046
Sterimol/B4: 8.66009	Sterimol/L: 15.7498

Surface and Volume Properties
Accessible surface: 697.32	Positive charged surface: 425.741	Negative charged surface: 255.348	Volume: 393.25
Hydrophobic surface: 593.942	Hydrophilic surface: 103.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03042104
PUBCHEM-ZINC03687547