MMsINC Database Search


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MMsINC code: MMs01523446

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16Cl2N2O/c19-14-7-5-13(16(20)9-14)11-22-18(23)8-6-12-10-21-17-4-2-1-3-15(12)17/h1-5,7,9-10,21H,6,8,11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.032 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.00078	SlogP: 4.99007	Reactive groups: 0

Topological Properties
Globularity: 0.0582853	Sterimol/B1: 2.45693	Sterimol/B2: 3.28359	Sterimol/B3: 4.551
Sterimol/B4: 6.75938	Sterimol/L: 17.9921

Surface and Volume Properties
Accessible surface: 599.151	Positive charged surface: 289.13	Negative charged surface: 305.302	Volume: 316.875
Hydrophobic surface: 503.847	Hydrophilic surface: 95.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.