MMsINC Database Search


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MMsINC code: MMs03153846

Type: Neutral
Formula: C₁₉H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(OCC)cc1

InChI:

InChI=1/C19H20ClN3O/c1-3-24-17-10-4-14(5-11-17)12-21-19-22-13-18(23(19)2)15-6-8-16(20)9-7-15/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)=63.9962 kcal/mol

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

Topological Properties
Globularity: 0.0288904	Sterimol/B1: 3.20541	Sterimol/B2: 3.48328	Sterimol/B3: 3.97161
Sterimol/B4: 5.39275	Sterimol/L: 21.3812

Surface and Volume Properties
Accessible surface: 627.192	Positive charged surface: 390.01	Negative charged surface: 237.182	Volume: 333.75
Hydrophobic surface: 553.819	Hydrophilic surface: 73.373

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.