MMsINC Database Search


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MMsINC code: MMs03154275

Type: Neutral
Formula: C₁₉H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)CNc1ncc(n1CCOC)-c1ccccc1

InChI:

InChI=1/C19H20ClN3O/c1-24-12-11-23-18(16-5-3-2-4-6-16)14-22-19(23)21-13-15-7-9-17(20)10-8-15/h2-10,14H,11-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3825 kcal/mol

Physical Properties
Molecular Weight: 341.842 g/mol	logS: -5.32132	SlogP: 4.9948	Reactive groups: 0

Topological Properties
Globularity: 0.0532592	Sterimol/B1: 2.3881	Sterimol/B2: 3.20707	Sterimol/B3: 4.04323
Sterimol/B4: 8.95459	Sterimol/L: 18.4982

Surface and Volume Properties
Accessible surface: 620.852	Positive charged surface: 385.212	Negative charged surface: 235.64	Volume: 333.625
Hydrophobic surface: 576.912	Hydrophilic surface: 43.94

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.