MMsINC Database Search


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MMsINC code: MMs01808489

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₄

SMILES:

Clc1cc(N2C(=O)\C(=C\c3ccc(N(C)C)cc3)\C(=O)NC2=O)ccc1OC

InChI:

InChI=1/C20H18ClN3O4/c1-23(2)13-6-4-12(5-7-13)10-15-18(25)22-20(27)24(19(15)26)14-8-9-17(28-3)16(21)11-14/h4-11H,1-3H3,(H,22,25,27)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.23 kcal/mol

Physical Properties
Molecular Weight: 399.834 g/mol	logS: -5.24105	SlogP: 3.081	Reactive groups: 0

Topological Properties
Globularity: 0.0347319	Sterimol/B1: 2.38208	Sterimol/B2: 3.68872	Sterimol/B3: 4.5941
Sterimol/B4: 5.77743	Sterimol/L: 20.7063

Surface and Volume Properties
Accessible surface: 645.569	Positive charged surface: 412.331	Negative charged surface: 233.238	Volume: 356.625
Hydrophobic surface: 519.129	Hydrophilic surface: 126.44

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.