MMsINC Database Search


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MMsINC code: MMs01107137

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1ccc(cc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C22H16ClN3O2/c1-14-13-16(22-26-21-19(28-22)3-2-12-24-21)7-10-18(14)25-20(27)11-6-15-4-8-17(23)9-5-15/h2-13H,1H3,(H,25,27)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6128 kcal/mol

Physical Properties
Molecular Weight: 389.842 g/mol	logS: -8.5226	SlogP: 5.50352	Reactive groups: 0

Topological Properties
Globularity: 0.00479936	Sterimol/B1: 2.04426	Sterimol/B2: 2.22751	Sterimol/B3: 2.82792
Sterimol/B4: 7.53656	Sterimol/L: 23.5447

Surface and Volume Properties
Accessible surface: 666.577	Positive charged surface: 346.328	Negative charged surface: 320.249	Volume: 356.75
Hydrophobic surface: 570.602	Hydrophilic surface: 95.975

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.