MMsINC Database Search


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MMsINC code: MMs01147125

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCC(C)C)-c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C21H22ClN3O2/c1-14(2)13-23-21(26)20-12-19(15-7-9-18(27-3)10-8-15)24-25(20)17-6-4-5-16(22)11-17/h4-12,14H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7479 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -5.74844	SlogP: 4.5871	Reactive groups: 0

Topological Properties
Globularity: 0.0344699	Sterimol/B1: 2.41041	Sterimol/B2: 2.5713	Sterimol/B3: 4.91709
Sterimol/B4: 11.3721	Sterimol/L: 17.0921

Surface and Volume Properties
Accessible surface: 674.827	Positive charged surface: 396.851	Negative charged surface: 277.977	Volume: 367.125
Hydrophobic surface: 582.776	Hydrophilic surface: 92.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.