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MMsINC code: MMs02838852

Type: Ionized
Formula: C₁₉H₂₂ClN₂+

SMILES:

Clc1cc2c(CCc3c(cccc3)C2[NH+]2CC(NC)C2)cc1

InChI:

InChI=1/C19H21ClN2/c1-21-16-11-22(12-16)19-17-5-3-2-4-13(17)6-7-14-8-9-15(20)10-18(14)19/h2-5,8-10,16,19,21H,6-7,11-12H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.254 kcal/mol

Physical Properties
Molecular Weight: 313.852 g/mol	logS: -4.49571	SlogP: 2.10994	Reactive groups: 0

Topological Properties
Globularity: 0.416247	Sterimol/B1: 3.18403	Sterimol/B2: 3.242	Sterimol/B3: 5.36625
Sterimol/B4: 8.67198	Sterimol/L: 12.3376

Surface and Volume Properties
Accessible surface: 545.402	Positive charged surface: 304.937	Negative charged surface: 185.068	Volume: 316.625
Hydrophobic surface: 500.914	Hydrophilic surface: 44.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02838851
PUBCHEM-ZINC01995654