MMsINC Database Search


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MMsINC code: MMs02314623

Type: Neutral
Formula: C₁₈H₁₉Cl₃N₂O

SMILES:

Clc1ccc(\N=C\c2cc(OC)c(N(CCCl)CCCl)cc2)cc1

InChI:

InChI=1/C18H19Cl3N2O/c1-24-18-12-14(13-22-16-5-3-15(21)4-6-16)2-7-17(18)23(10-8-19)11-9-20/h2-7,12-13H,8-11H2,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.428 kcal/mol

Physical Properties
Molecular Weight: 385.722 g/mol	logS: -5.55226	SlogP: 5.3832	Reactive groups: 1

Topological Properties
Globularity: 0.119962	Sterimol/B1: 2.20764	Sterimol/B2: 4.35328	Sterimol/B3: 7.12553
Sterimol/B4: 7.35356	Sterimol/L: 17.3776

Surface and Volume Properties
Accessible surface: 651.339	Positive charged surface: 334.89	Negative charged surface: 316.449	Volume: 347
Hydrophobic surface: 481.646	Hydrophilic surface: 169.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.