MMsINC Database Search


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MMsINC code: MMs01199801

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₂

SMILES:

Clc1ccccc1-n1nc(CC(C)C)c(C(=O)N2CCOCC2)c1C

InChI:

InChI=1/C19H24ClN3O2/c1-13(2)12-16-18(19(24)22-8-10-25-11-9-22)14(3)23(21-16)17-7-5-4-6-15(17)20/h4-7,13H,8-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.552 kcal/mol

Physical Properties
Molecular Weight: 361.873 g/mol	logS: -4.46369	SlogP: 3.50499	Reactive groups: 0

Topological Properties
Globularity: 0.129373	Sterimol/B1: 2.36152	Sterimol/B2: 2.91449	Sterimol/B3: 5.73999
Sterimol/B4: 7.98736	Sterimol/L: 15.4376

Surface and Volume Properties
Accessible surface: 586.225	Positive charged surface: 378.909	Negative charged surface: 207.316	Volume: 347.875
Hydrophobic surface: 516.087	Hydrophilic surface: 70.138

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

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Ions/Tautomers related molecules: no related molecules available.