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MMsINC code: MMs03063478

Type: Ionized
Formula: C₁₉H₁₉Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C19H18Cl2N2O/c1-2-24-12-4-6-17-15(10-12)13-7-8-22-18(19(13)23-17)14-5-3-11(20)9-16(14)21/h3-6,9-10,18,22-23H,2,7-8H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8223 kcal/mol

Physical Properties
Molecular Weight: 362.28 g/mol	logS: -5.34175	SlogP: 4.17777	Reactive groups: 0

Topological Properties
Globularity: 0.0600035	Sterimol/B1: 3.35429	Sterimol/B2: 4.7255	Sterimol/B3: 5.29247
Sterimol/B4: 5.64155	Sterimol/L: 17.8599

Surface and Volume Properties
Accessible surface: 602.622	Positive charged surface: 345.854	Negative charged surface: 251.379	Volume: 334.5
Hydrophobic surface: 523.672	Hydrophilic surface: 78.95

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:

MMs03063477
PUBCHEM-ZINC03735319