MMsINC Database Search


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MMsINC code: MMs01458811

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC2CCCC2)C1=O)CC

InChI:

InChI=1/C18H22ClN3O3/c1-2-18(12-7-9-13(19)10-8-12)16(24)22(17(25)21-18)11-15(23)20-14-5-3-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,20,23)(H,21,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4151 kcal/mol

Physical Properties
Molecular Weight: 363.845 g/mol	logS: -4.19415	SlogP: 2.8674	Reactive groups: 0

Topological Properties
Globularity: 0.0862103	Sterimol/B1: 2.12485	Sterimol/B2: 3.57948	Sterimol/B3: 4.16667
Sterimol/B4: 10.1905	Sterimol/L: 15.2035

Surface and Volume Properties
Accessible surface: 612.849	Positive charged surface: 357.055	Negative charged surface: 255.793	Volume: 335.625
Hydrophobic surface: 481.981	Hydrophilic surface: 130.868

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.