MMsINC Database Search


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MMsINC code: MMs01453011

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₄

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c(cc1)C

InChI:

InChI=1/C16H18ClN3O4/c1-9(2)7-19-14(22)15(23)20(16(19)24)8-13(21)18-12-6-11(17)5-4-10(12)3/h4-6,9H,7-8H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7188 kcal/mol

Physical Properties
Molecular Weight: 351.79 g/mol	logS: -3.93775	SlogP: 2.03372	Reactive groups: 0

Topological Properties
Globularity: 0.0595257	Sterimol/B1: 2.25717	Sterimol/B2: 3.27892	Sterimol/B3: 5.06194
Sterimol/B4: 7.86909	Sterimol/L: 17.1742

Surface and Volume Properties
Accessible surface: 588.351	Positive charged surface: 316.66	Negative charged surface: 271.691	Volume: 311.25
Hydrophobic surface: 410.031	Hydrophilic surface: 178.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.