MMsINC Database Search


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MMsINC code: MMs01344693

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₄

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)C=C1C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C20H16ClN3O4/c1-23-18(26)15(19(27)24(2)20(23)28)11-12-6-5-7-13(10-12)22-17(25)14-8-3-4-9-16(14)21/h3-11H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2839 kcal/mol

Physical Properties
Molecular Weight: 397.818 g/mol	logS: -5.3034	SlogP: 3.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0758311	Sterimol/B1: 3.08194	Sterimol/B2: 3.1474	Sterimol/B3: 5.0069
Sterimol/B4: 7.66364	Sterimol/L: 17.2952

Surface and Volume Properties
Accessible surface: 628.391	Positive charged surface: 370.684	Negative charged surface: 257.707	Volume: 347.25
Hydrophobic surface: 515.456	Hydrophilic surface: 112.935

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.