MMsINC Database Search


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MMsINC code: MMs01202185

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(=O)NC(C)C)C2=O)cc(Cl)cc3)ccc1

InChI:

InChI=1/C19H17Cl2N3O3/c1-11(2)22-17(25)10-23-16-9-13(21)6-7-15(16)18(26)24(19(23)27)14-5-3-4-12(20)8-14/h3-9,11H,10H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.951 kcal/mol

Physical Properties
Molecular Weight: 406.269 g/mol	logS: -5.84535	SlogP: 4.1048	Reactive groups: 0

Topological Properties
Globularity: 0.0909275	Sterimol/B1: 2.28919	Sterimol/B2: 3.89932	Sterimol/B3: 3.97717
Sterimol/B4: 9.83246	Sterimol/L: 15.6974

Surface and Volume Properties
Accessible surface: 643.435	Positive charged surface: 312.324	Negative charged surface: 331.111	Volume: 351.5
Hydrophobic surface: 509.238	Hydrophilic surface: 134.197

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.