MMsINC Database Search


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MMsINC code: MMs02097975

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccccc1C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18ClN3O/c1-11(2)16(17-20-14-9-5-6-10-15(14)21-17)22-18(23)12-7-3-4-8-13(12)19/h3-11,16H,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2525 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -5.01547	SlogP: 4.4389	Reactive groups: 0

Topological Properties
Globularity: 0.069563	Sterimol/B1: 2.19187	Sterimol/B2: 3.79996	Sterimol/B3: 5.73414
Sterimol/B4: 6.84266	Sterimol/L: 16.3099

Surface and Volume Properties
Accessible surface: 563.488	Positive charged surface: 300.612	Negative charged surface: 262.876	Volume: 307.75
Hydrophobic surface: 482.073	Hydrophilic surface: 81.415

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.