MMsINC Database Search


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MMsINC code: MMs01417207

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃

SMILES:

Clc1ncccc1NC(=O)COC(=O)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H20ClN3O3/c1-3-22(4-2)14-9-7-13(8-10-14)18(24)25-12-16(23)21-15-6-5-11-20-17(15)19/h5-11H,3-4,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.817 kcal/mol

Physical Properties
Molecular Weight: 361.829 g/mol	logS: -4.13228	SlogP: 3.3767	Reactive groups: 0

Topological Properties
Globularity: 0.0225565	Sterimol/B1: 2.08196	Sterimol/B2: 2.54218	Sterimol/B3: 4.32357
Sterimol/B4: 7.38102	Sterimol/L: 19.1906

Surface and Volume Properties
Accessible surface: 629.994	Positive charged surface: 380.128	Negative charged surface: 249.867	Volume: 338.5
Hydrophobic surface: 472.997	Hydrophilic surface: 156.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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.