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MMsINC code: MMs02917152

Type: Ionized
Formula: C₁₉H₂₂Cl₂N₃O₂+

SMILES:

Clc1cc(Cl)ccc1OCc1cc(ccc1)C(=O)NN1CC[NH+](CC1)C

InChI:

InChI=1/C19H21Cl2N3O2/c1-23-7-9-24(10-8-23)22-19(25)15-4-2-3-14(11-15)13-26-18-6-5-16(20)12-17(18)21/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.441 kcal/mol

Physical Properties
Molecular Weight: 395.31 g/mol	logS: -4.61308	SlogP: 2.3139	Reactive groups: 0

Topological Properties
Globularity: 0.0488039	Sterimol/B1: 3.41801	Sterimol/B2: 3.61139	Sterimol/B3: 4.75484
Sterimol/B4: 7.41372	Sterimol/L: 20.8352

Surface and Volume Properties
Accessible surface: 678.292	Positive charged surface: 412.406	Negative charged surface: 265.887	Volume: 366.125
Hydrophobic surface: 581.751	Hydrophilic surface: 96.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02917151
PUBCHEM-ZINC02753361