MMsINC Database Search


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MMsINC code: MMs00941794

Type: Neutral
Formula: C₁₉H₂₀ClN₃O

SMILES:

Clc1ccccc1CNc1ncc(n1C)-c1ccc(OCC)cc1

InChI:

InChI=1/C19H20ClN3O/c1-3-24-16-10-8-14(9-11-16)18-13-22-19(23(18)2)21-12-15-6-4-5-7-17(15)20/h4-11,13H,3,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6261 kcal/mol

Physical Properties
Molecular Weight: 341.842 g/mol	logS: -5.55627	SlogP: 5.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0290778	Sterimol/B1: 3.41078	Sterimol/B2: 3.64953	Sterimol/B3: 4.57035
Sterimol/B4: 4.83122	Sterimol/L: 20.7517

Surface and Volume Properties
Accessible surface: 627.291	Positive charged surface: 390.259	Negative charged surface: 237.032	Volume: 332.125
Hydrophobic surface: 556.095	Hydrophilic surface: 71.196

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.