MMsINC Database Search


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MMsINC code: MMs00347176

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1ccc(nc1)NC(=O)C1CC(=O)N(C1)c1ccc(OCC)cc1

InChI:

InChI=1/C18H18ClN3O3/c1-2-25-15-6-4-14(5-7-15)22-11-12(9-17(22)23)18(24)21-16-8-3-13(19)10-20-16/h3-8,10,12H,2,9,11H2,1H3,(H,20,21,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.737 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -3.42965	SlogP: 3.1253	Reactive groups: 0

Topological Properties
Globularity: 0.0642963	Sterimol/B1: 3.55862	Sterimol/B2: 4.36923	Sterimol/B3: 4.54058
Sterimol/B4: 6.82151	Sterimol/L: 18.6282

Surface and Volume Properties
Accessible surface: 618.564	Positive charged surface: 372.578	Negative charged surface: 245.987	Volume: 326.75
Hydrophobic surface: 504.392	Hydrophilic surface: 114.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.