MMsINC Database Search


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MMsINC code: MMs00100538

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2256 kcal/mol

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

Topological Properties
Globularity: 0.0879777	Sterimol/B1: 2.65901	Sterimol/B2: 3.97462	Sterimol/B3: 4.36415
Sterimol/B4: 5.83839	Sterimol/L: 15.8408

Surface and Volume Properties
Accessible surface: 553.908	Positive charged surface: 369.52	Negative charged surface: 184.388	Volume: 298.875
Hydrophobic surface: 522.832	Hydrophilic surface: 31.076

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00100540
ASINEX-ZINC00255448