MMsINC Database Search


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MMsINC code: MMs01168085

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H24ClN3O/c1-14(2)16(4)24-22(27)21-13-20(18-7-5-6-8-19(18)23)25-26(21)17-11-9-15(3)10-12-17/h5-14,16H,1-4H3,(H,24,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5296 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -6.49919	SlogP: 5.27542	Reactive groups: 0

Topological Properties
Globularity: 0.0730995	Sterimol/B1: 2.05022	Sterimol/B2: 3.69724	Sterimol/B3: 3.91155
Sterimol/B4: 12.8351	Sterimol/L: 15.8642

Surface and Volume Properties
Accessible surface: 657.394	Positive charged surface: 368.372	Negative charged surface: 289.022	Volume: 377.125
Hydrophobic surface: 562.81	Hydrophilic surface: 94.584

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.