MMsINC Database Search


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MMsINC code: MMs03197098

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)CC)CC(C)C)c1C

InChI:

InChI=1/C19H26ClN3O3/c1-5-17(24)21(9-13(2)3)10-18(25)22-11-19(26)23(12-22)16-8-6-7-15(20)14(16)4/h6-8,13H,5,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2018 kcal/mol

Physical Properties
Molecular Weight: 379.888 g/mol	logS: -3.30312	SlogP: 2.67572	Reactive groups: 0

Topological Properties
Globularity: 0.0628926	Sterimol/B1: 2.17175	Sterimol/B2: 3.24817	Sterimol/B3: 4.67737
Sterimol/B4: 7.9634	Sterimol/L: 17.3153

Surface and Volume Properties
Accessible surface: 658.531	Positive charged surface: 391.716	Negative charged surface: 266.814	Volume: 367
Hydrophobic surface: 498.584	Hydrophilic surface: 159.947

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.