MMsINC Database Search


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MMsINC code: MMs01171231

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1ccc(N2CN(CC2=O)C(=O)CN(Cc2ccccc2)C(=O)CC)cc1

InChI:

InChI=1/C21H22ClN3O3/c1-2-19(26)23(12-16-6-4-3-5-7-16)13-20(27)24-14-21(28)25(15-24)18-10-8-17(22)9-11-18/h3-11H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3115 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -4.1798	SlogP: 3.1779	Reactive groups: 0

Topological Properties
Globularity: 0.0658936	Sterimol/B1: 2.087	Sterimol/B2: 2.96031	Sterimol/B3: 4.7178
Sterimol/B4: 9.53132	Sterimol/L: 20.3353

Surface and Volume Properties
Accessible surface: 672.026	Positive charged surface: 371.627	Negative charged surface: 300.399	Volume: 373.5
Hydrophobic surface: 551.895	Hydrophilic surface: 120.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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.