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MMsINC code: MMs02111686

Type: Ionized
Formula: C₁₉H₂₄ClN₂O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)CC(O)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C19H23ClN2O2/c1-24-18-7-5-15(6-8-18)19(23)14-21-9-11-22(12-10-21)17-4-2-3-16(20)13-17/h2-8,13,19,23H,9-12,14H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.084 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -3.68466	SlogP: 1.8826	Reactive groups: 0

Topological Properties
Globularity: 0.0343828	Sterimol/B1: 2.41517	Sterimol/B2: 3.61333	Sterimol/B3: 4.43875
Sterimol/B4: 5.16066	Sterimol/L: 20.4544

Surface and Volume Properties
Accessible surface: 625.532	Positive charged surface: 421.531	Negative charged surface: 204.001	Volume: 343.625
Hydrophobic surface: 554.768	Hydrophilic surface: 70.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02111685
KEYORGANICS-ZINC03050942