MMsINC Database Search


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MMsINC code: MMs00295552

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1cc(c2NC(C3C(C=CC3)c2c1)c1cccnc1)C

InChI:

InChI=1/C18H17ClN2/c1-11-8-13(19)9-16-14-5-2-6-15(14)18(21-17(11)16)12-4-3-7-20-10-12/h2-5,7-10,14-15,18,21H,6H2,1H3/t14-,15+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7214 kcal/mol

Physical Properties
Molecular Weight: 296.801 g/mol	logS: -3.2572	SlogP: 4.96542	Reactive groups: 0

Topological Properties
Globularity: 0.0950299	Sterimol/B1: 2.09498	Sterimol/B2: 2.36973	Sterimol/B3: 3.76206
Sterimol/B4: 8.37016	Sterimol/L: 14.8753

Surface and Volume Properties
Accessible surface: 508.195	Positive charged surface: 299.316	Negative charged surface: 208.878	Volume: 285.75
Hydrophobic surface: 454.478	Hydrophilic surface: 53.717

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.