MMsINC Database Search


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MMsINC code: MMs01144074

Type: Neutral
Formula: C₂₀H₂₃ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NC(C(C)C)C)-c1n(ccc1)C

InChI:

InChI=1/C20H23ClN4O/c1-13(2)14(3)22-20(26)19-12-16(18-10-7-11-24(18)4)23-25(19)17-9-6-5-8-15(17)21/h5-14H,1-4H3,(H,22,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9281 kcal/mol

Physical Properties
Molecular Weight: 370.884 g/mol	logS: -4.3313	SlogP: 4.6647	Reactive groups: 0

Topological Properties
Globularity: 0.0989846	Sterimol/B1: 2.67369	Sterimol/B2: 3.72637	Sterimol/B3: 5.48712
Sterimol/B4: 10.1701	Sterimol/L: 15.6807

Surface and Volume Properties
Accessible surface: 643.293	Positive charged surface: 367.018	Negative charged surface: 276.275	Volume: 364
Hydrophobic surface: 529.873	Hydrophilic surface: 113.42

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.