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MMsINC code: MMs03063670

Type: Ionized
Formula: C₁₉H₂₄Cl₂N₂O+2

SMILES:

Clc1ccccc1C([NH+]1CCC[NH2+]CC1)c1cc(Cl)ccc1OC

InChI:

InChI=1/C19H22Cl2N2O/c1-24-18-8-7-14(20)13-16(18)19(15-5-2-3-6-17(15)21)23-11-4-9-22-10-12-23/h2-3,5-8,13,19,22H,4,9-12H2,1H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9383 kcal/mol

Physical Properties
Molecular Weight: 367.32 g/mol	logS: -4.61196	SlogP: 2.0389	Reactive groups: 0

Topological Properties
Globularity: 0.37686	Sterimol/B1: 2.04698	Sterimol/B2: 3.60655	Sterimol/B3: 7.35229
Sterimol/B4: 8.06768	Sterimol/L: 12.6139

Surface and Volume Properties
Accessible surface: 578.143	Positive charged surface: 357.14	Negative charged surface: 221.003	Volume: 351.25
Hydrophobic surface: 527.697	Hydrophilic surface: 50.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs03063669
PUBCHEM-ZINC03736027