MMsINC Database Search


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MMsINC code: MMs01143552

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NC(C(C)C)C)-c2ccccc2)ccc1

InChI:

InChI=1/C21H22ClN3O/c1-14(2)15(3)23-21(26)20-13-19(16-8-5-4-6-9-16)24-25(20)18-11-7-10-17(22)12-18/h4-15H,1-3H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9301 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -6.02527	SlogP: 4.967	Reactive groups: 0

Topological Properties
Globularity: 0.0543645	Sterimol/B1: 3.29039	Sterimol/B2: 3.43097	Sterimol/B3: 4.0998
Sterimol/B4: 10.8725	Sterimol/L: 15.9929

Surface and Volume Properties
Accessible surface: 648.045	Positive charged surface: 336.582	Negative charged surface: 311.463	Volume: 361
Hydrophobic surface: 555.657	Hydrophilic surface: 92.388

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.