MMsINC Database Search


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MMsINC code: MMs01341497

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(N(c3ccc(cc3)C)C2=O)C)cc(Cl)c1

InChI:

InChI=1/C19H17Cl2N3O3/c1-11-3-5-16(6-4-11)24-12(2)18(26)23(19(24)27)10-17(25)22-15-8-13(20)7-14(21)9-15/h3-9,12H,10H2,1-2H3,(H,22,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1954 kcal/mol

Physical Properties
Molecular Weight: 406.269 g/mol	logS: -6.0185	SlogP: 4.09762	Reactive groups: 0

Topological Properties
Globularity: 0.0825112	Sterimol/B1: 3.50712	Sterimol/B2: 4.0015	Sterimol/B3: 4.30824
Sterimol/B4: 7.01589	Sterimol/L: 19.6631

Surface and Volume Properties
Accessible surface: 646.976	Positive charged surface: 299.656	Negative charged surface: 347.321	Volume: 352.25
Hydrophobic surface: 522.882	Hydrophilic surface: 124.094

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.