MMsINC Database Search


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MMsINC code: MMs01540628

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)N(CC)CC)C1=O)C

InChI:

InChI=1/C16H20ClN3O3/c1-4-19(5-2)13(21)10-20-14(22)16(3,18-15(20)23)11-8-6-7-9-12(11)17/h6-9H,4-5,10H2,1-3H3,(H,18,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2638 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -3.58489	SlogP: 2.2869	Reactive groups: 0

Topological Properties
Globularity: 0.108072	Sterimol/B1: 2.15891	Sterimol/B2: 3.5903	Sterimol/B3: 4.50516
Sterimol/B4: 6.73052	Sterimol/L: 15.0966

Surface and Volume Properties
Accessible surface: 552.036	Positive charged surface: 323.393	Negative charged surface: 228.643	Volume: 311
Hydrophobic surface: 395.031	Hydrophilic surface: 157.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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.