MMsINC Database Search


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MMsINC code: MMs03115049

Type: Neutral
Formula: C₂₄H₂₀ClN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NC(C)c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H20ClN3O/c1-17(18-8-4-2-5-9-18)26-24(29)23-16-22(19-10-6-3-7-11-19)27-28(23)21-14-12-20(25)13-15-21/h2-17H,1H3,(H,26,29)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0924 kcal/mol

Physical Properties
Molecular Weight: 401.897 g/mol	logS: -7.06242	SlogP: 5.7792	Reactive groups: 0

Topological Properties
Globularity: 0.0653984	Sterimol/B1: 2.09759	Sterimol/B2: 5.51315	Sterimol/B3: 7.79161
Sterimol/B4: 8.19625	Sterimol/L: 16.2936

Surface and Volume Properties
Accessible surface: 692.041	Positive charged surface: 336.737	Negative charged surface: 355.304	Volume: 384.75
Hydrophobic surface: 636.454	Hydrophilic surface: 55.587

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.