MMsINC Database Search


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MMsINC code: MMs00756136

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₃

SMILES:

ClC1=C2Oc3cc(N4CCOCC4)ccc3N=C2c2c(cccc2)C1=O

InChI:

InChI=1/C20H15ClN2O3/c21-17-19(24)14-4-2-1-3-13(14)18-20(17)26-16-11-12(5-6-15(16)22-18)23-7-9-25-10-8-23/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.308 kcal/mol

Physical Properties
Molecular Weight: 366.804 g/mol	logS: -6.20269	SlogP: 3.792	Reactive groups: 1

Topological Properties
Globularity: 0.0142859	Sterimol/B1: 2.96364	Sterimol/B2: 3.09353	Sterimol/B3: 3.54565
Sterimol/B4: 6.88319	Sterimol/L: 17.4155

Surface and Volume Properties
Accessible surface: 581.708	Positive charged surface: 349.699	Negative charged surface: 232.009	Volume: 320.25
Hydrophobic surface: 505.09	Hydrophilic surface: 76.618

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

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Ions/Tautomers related molecules: no related molecules available.