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MMsINC code: MMs02331929

Type: Ionized
Formula: C₁₉H₂₀Cl₂N₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[NH2+]CCCl)c(OC)cc3)c2cc1

InChI:

InChI=1/C19H19Cl2N3O/c1-25-19-5-3-15(10-13(19)12-22-9-7-20)24-17-6-8-23-18-11-14(21)2-4-16(17)18/h2-6,8,10-11,22H,7,9,12H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7406 kcal/mol

Physical Properties
Molecular Weight: 377.295 g/mol	logS: -4.8598	SlogP: 4.209	Reactive groups: 1

Topological Properties
Globularity: 0.0419525	Sterimol/B1: 2.22235	Sterimol/B2: 2.52778	Sterimol/B3: 4.24542
Sterimol/B4: 7.61636	Sterimol/L: 20.3344

Surface and Volume Properties
Accessible surface: 643.976	Positive charged surface: 389.993	Negative charged surface: 249.664	Volume: 351.125
Hydrophobic surface: 519.518	Hydrophilic surface: 124.458

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02331928
NCID-ZINC01702661