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MMsINC code: MMs02644680

Type: Neutral
Formula: C₁₆H₁₈ClN₃

SMILES:

Clc1cc(ccc1)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H18ClN3/c17-15-5-3-4-14(12-15)13-19-8-10-20(11-9-19)16-6-1-2-7-18-16/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.719 kcal/mol

Physical Properties
Molecular Weight: 287.794 g/mol	logS: -2.91433	SlogP: 3.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0950222	Sterimol/B1: 2.4973	Sterimol/B2: 3.50054	Sterimol/B3: 5.01112
Sterimol/B4: 6.00762	Sterimol/L: 15.682

Surface and Volume Properties
Accessible surface: 528.478	Positive charged surface: 339.875	Negative charged surface: 188.603	Volume: 279.5
Hydrophobic surface: 500.63	Hydrophilic surface: 27.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02644681
PUBCHEM-ZINC00240865