MMsINC Database Search


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MMsINC code: MMs00865562

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)cc1C

InChI:

InChI=1/C22H18ClN3O2/c1-14-12-17(10-11-18(14)23)28-13-21(27)24-16-8-6-15(7-9-16)22-25-19-4-2-3-5-20(19)26-22/h2-12H,13H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7139 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -7.43181	SlogP: 5.20922	Reactive groups: 0

Topological Properties
Globularity: 0.00800515	Sterimol/B1: 2.16291	Sterimol/B2: 2.24002	Sterimol/B3: 3.23637
Sterimol/B4: 6.79066	Sterimol/L: 23.5073

Surface and Volume Properties
Accessible surface: 670.181	Positive charged surface: 362.12	Negative charged surface: 308.061	Volume: 362.5
Hydrophobic surface: 583.383	Hydrophilic surface: 86.798

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.