MMsINC Database Search


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MMsINC code: MMs01178046

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)CCC)C2CC2)ccc1

InChI:

InChI=1/C18H22ClN3O3/c1-2-4-16(23)21(14-7-8-14)11-17(24)20-10-18(25)22(12-20)15-6-3-5-13(19)9-15/h3,5-6,9,14H,2,4,7-8,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2267 kcal/mol

Physical Properties
Molecular Weight: 363.845 g/mol	logS: -3.4795	SlogP: 2.2638	Reactive groups: 0

Topological Properties
Globularity: 0.0829544	Sterimol/B1: 2.64629	Sterimol/B2: 3.74357	Sterimol/B3: 4.81575
Sterimol/B4: 7.40179	Sterimol/L: 18.4559

Surface and Volume Properties
Accessible surface: 623.382	Positive charged surface: 367.627	Negative charged surface: 255.755	Volume: 339.875
Hydrophobic surface: 463.682	Hydrophilic surface: 159.7

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.