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MMsINC code: MMs01937161

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₂

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)CNCCN(C)C

InChI:

InChI=1/C18H24ClN3O2/c1-22(2)9-8-20-11-14-4-6-16(17(10-14)23-3)24-13-15-5-7-18(19)21-12-15/h4-7,10,12,20H,8-9,11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5837 kcal/mol

Physical Properties
Molecular Weight: 349.862 g/mol	logS: -2.67934	SlogP: 3.5066	Reactive groups: 0

Topological Properties
Globularity: 0.0535137	Sterimol/B1: 2.51608	Sterimol/B2: 2.80564	Sterimol/B3: 5.0355
Sterimol/B4: 7.38997	Sterimol/L: 21.7033

Surface and Volume Properties
Accessible surface: 669.556	Positive charged surface: 487.579	Negative charged surface: 181.977	Volume: 345.25
Hydrophobic surface: 605.382	Hydrophilic surface: 64.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01937162
IBS-ZINC05301941