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MMsINC code: MMs01929361

Type: Ionized
Formula: C₁₈H₂₄ClN₂O₃+

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]C(CC)CO

InChI:

InChI=1/C18H23ClN2O3/c1-3-15(11-22)20-9-13-4-6-16(17(8-13)23-2)24-12-14-5-7-18(19)21-10-14/h4-8,10,15,20,22H,3,9,11-12H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.643 kcal/mol

Physical Properties
Molecular Weight: 351.854 g/mol	logS: -3.0835	SlogP: 2.6897	Reactive groups: 0

Topological Properties
Globularity: 0.0626912	Sterimol/B1: 2.60975	Sterimol/B2: 3.2054	Sterimol/B3: 4.81664
Sterimol/B4: 6.34352	Sterimol/L: 20.5311

Surface and Volume Properties
Accessible surface: 662.759	Positive charged surface: 456.537	Negative charged surface: 206.221	Volume: 343.75
Hydrophobic surface: 543.563	Hydrophilic surface: 119.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01929360
IBS-ZINC05204707