MMsINC Database Search


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MMsINC code: MMs01899297

Type: Neutral
Formula: C₂₃H₁₉ClN₄O₂

SMILES:

Clc1ccc(cc1)-c1nc(N\N=C\c2ccc(OC)cc2OC)c2c(n1)cccc2

InChI:

InChI=1/C23H19ClN4O2/c1-29-18-12-9-16(21(13-18)30-2)14-25-28-23-19-5-3-4-6-20(19)26-22(27-23)15-7-10-17(24)11-8-15/h3-14H,1-2H3,(H,26,27,28)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.879 kcal/mol

Physical Properties
Molecular Weight: 418.884 g/mol	logS: -7.58842	SlogP: 5.4134	Reactive groups: 0

Topological Properties
Globularity: 0.00358291	Sterimol/B1: 2.37493	Sterimol/B2: 2.3772	Sterimol/B3: 6.64123
Sterimol/B4: 8.65182	Sterimol/L: 18.0774

Surface and Volume Properties
Accessible surface: 672.322	Positive charged surface: 385.288	Negative charged surface: 275.963	Volume: 391.625
Hydrophobic surface: 589.464	Hydrophilic surface: 82.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.