MMsINC Database Search


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MMsINC code: MMs01163106

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6328 kcal/mol

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

Topological Properties
Globularity: 0.0322391	Sterimol/B1: 3.6114	Sterimol/B2: 3.68386	Sterimol/B3: 4.27752
Sterimol/B4: 10.2419	Sterimol/L: 17.2701

Surface and Volume Properties
Accessible surface: 659.821	Positive charged surface: 362.121	Negative charged surface: 297.699	Volume: 362.375
Hydrophobic surface: 573.283	Hydrophilic surface: 86.538

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.