MMsINC Database Search


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MMsINC code: MMs00100487

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1cc(ccc1)CN1CCN(CC1)Cc1cccnc1

InChI:

InChI=1/C17H20ClN3/c18-17-5-1-3-15(11-17)13-20-7-9-21(10-8-20)14-16-4-2-6-19-12-16/h1-6,11-12H,7-10,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1352 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -2.54711	SlogP: 3.5856	Reactive groups: 0

Topological Properties
Globularity: 0.0899818	Sterimol/B1: 2.56497	Sterimol/B2: 2.87626	Sterimol/B3: 4.9738
Sterimol/B4: 6.93568	Sterimol/L: 15.7112

Surface and Volume Properties
Accessible surface: 551.793	Positive charged surface: 374.483	Negative charged surface: 177.31	Volume: 299.125
Hydrophobic surface: 520.763	Hydrophilic surface: 31.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00100489
ASINEX-ZINC00255317