MMsINC Database Search


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MMsINC code: MMs02801799

Type: Neutral
Formula: C₂₀H₁₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C1Nc2c(C3C1CC=C3)c(ccc2OC)C

InChI:

InChI=1/C20H19Cl2NO/c1-11-6-9-17(24-2)20-18(11)13-4-3-5-14(13)19(23-20)15-8-7-12(21)10-16(15)22/h3-4,6-10,13-14,19,23H,5H2,1-2H3/t13-,14-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.542 kcal/mol

Physical Properties
Molecular Weight: 360.284 g/mol	logS: -5.61346	SlogP: 6.23242	Reactive groups: 0

Topological Properties
Globularity: 0.29059	Sterimol/B1: 2.34644	Sterimol/B2: 3.92603	Sterimol/B3: 5.49316
Sterimol/B4: 7.75696	Sterimol/L: 12.826

Surface and Volume Properties
Accessible surface: 550.993	Positive charged surface: 300.246	Negative charged surface: 250.747	Volume: 325.5
Hydrophobic surface: 492.76	Hydrophilic surface: 58.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.