MMsINC Database Search


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MMsINC code: MMs01149365

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

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

InChI:

InChI=1/C22H24ClN3O/c1-15(2)12-13-24-22(27)21-14-20(18-6-4-5-7-19(18)23)25-26(21)17-10-8-16(3)9-11-17/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6847 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -7.00065	SlogP: 5.27702	Reactive groups: 0

Topological Properties
Globularity: 0.0344178	Sterimol/B1: 1.969	Sterimol/B2: 2.90347	Sterimol/B3: 3.31442
Sterimol/B4: 13.7272	Sterimol/L: 17.1337

Surface and Volume Properties
Accessible surface: 684.766	Positive charged surface: 401.532	Negative charged surface: 283.234	Volume: 376.125
Hydrophobic surface: 599.039	Hydrophilic surface: 85.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.