MMsINC Database Search


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MMsINC code: MMs01122946

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(on1)C1CCCN(C1)C(=O)C1CCC1

InChI:

InChI=1/C18H20ClN3O2/c19-15-8-2-6-13(10-15)16-20-17(24-21-16)14-7-3-9-22(11-14)18(23)12-4-1-5-12/h2,6,8,10,12,14H,1,3-5,7,9,11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5323 kcal/mol

Physical Properties
Molecular Weight: 345.83 g/mol	logS: -5.27065	SlogP: 3.8961	Reactive groups: 0

Topological Properties
Globularity: 0.0582934	Sterimol/B1: 2.57889	Sterimol/B2: 3.95543	Sterimol/B3: 5.11606
Sterimol/B4: 5.56559	Sterimol/L: 18.2765

Surface and Volume Properties
Accessible surface: 595.329	Positive charged surface: 229.238	Negative charged surface: 209.607	Volume: 321.875
Hydrophobic surface: 526.471	Hydrophilic surface: 68.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.