MMsINC Database Search


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MMsINC code: MMs01138857

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

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

InChI:

InChI=1/C21H22ClN3O/c1-15(2)12-13-23-21(26)20-14-19(16-6-4-3-5-7-16)24-25(20)18-10-8-17(22)9-11-18/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3315 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -6.52673	SlogP: 4.9686	Reactive groups: 0

Topological Properties
Globularity: 0.0321058	Sterimol/B1: 2.4227	Sterimol/B2: 3.74859	Sterimol/B3: 4.41308
Sterimol/B4: 11.3516	Sterimol/L: 17.2721

Surface and Volume Properties
Accessible surface: 664.331	Positive charged surface: 365.176	Negative charged surface: 299.155	Volume: 358.25
Hydrophobic surface: 576.977	Hydrophilic surface: 87.354

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.