MMsINC Database Search


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MMsINC code: MMs02208216

Type: Neutral
Formula: C₂₃H₁₆ClN₃O₂

SMILES:

Clc1ccccc1\N=C/1\Oc2c(C=C\1c1[nH]c3c(n1)cccc3)cccc2OC

InChI:

InChI=1/C23H16ClN3O2/c1-28-20-12-6-7-14-13-15(22-25-18-10-4-5-11-19(18)26-22)23(29-21(14)20)27-17-9-3-2-8-16(17)24/h2-13H,1H3,(H,25,26)/b27-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.635 kcal/mol

Physical Properties
Molecular Weight: 401.853 g/mol	logS: -7.50331	SlogP: 5.8881	Reactive groups: 0

Topological Properties
Globularity: 0.0104964	Sterimol/B1: 2.2094	Sterimol/B2: 3.27693	Sterimol/B3: 5.60607
Sterimol/B4: 7.71086	Sterimol/L: 16.8517

Surface and Volume Properties
Accessible surface: 630.977	Positive charged surface: 356.181	Negative charged surface: 274.796	Volume: 368.375
Hydrophobic surface: 584.083	Hydrophilic surface: 46.894

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.