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MMsINC code: MMs01929125

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₂

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)CNCCCNC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4292 kcal/mol

Physical Properties
Molecular Weight: 349.862 g/mol	logS: -2.75016	SlogP: 3.5545	Reactive groups: 0

Topological Properties
Globularity: 0.0511354	Sterimol/B1: 2.44593	Sterimol/B2: 3.14472	Sterimol/B3: 4.82833
Sterimol/B4: 6.81024	Sterimol/L: 22.7192

Surface and Volume Properties
Accessible surface: 681.224	Positive charged surface: 491.986	Negative charged surface: 189.238	Volume: 342.125
Hydrophobic surface: 592.748	Hydrophilic surface: 88.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01929126
IBS-ZINC05203397