MMsINC Database Search


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MMsINC code: MMs01325613

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccc(NC(=O)N(C(C)c2occc2)c2ncccc2)cc1

InChI:

InChI=1/C18H16ClN3O2/c1-13(16-5-4-12-24-16)22(17-6-2-3-11-20-17)18(23)21-15-9-7-14(19)8-10-15/h2-13H,1H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5068 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -4.78015	SlogP: 5.2232	Reactive groups: 0

Topological Properties
Globularity: 0.12562	Sterimol/B1: 2.09865	Sterimol/B2: 5.33886	Sterimol/B3: 5.74046
Sterimol/B4: 6.31122	Sterimol/L: 15.6845

Surface and Volume Properties
Accessible surface: 566.329	Positive charged surface: 291.268	Negative charged surface: 275.061	Volume: 311.5
Hydrophobic surface: 519.671	Hydrophilic surface: 46.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.