MMsINC Database Search


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MMsINC code: MMs02557486

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1cc(Nc2cc(nc3c2cc(cc3C)C)C)ccc1

InChI:

InChI=1/C18H17ClN2/c1-11-7-12(2)18-16(8-11)17(9-13(3)20-18)21-15-6-4-5-14(19)10-15/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9752 kcal/mol

Physical Properties
Molecular Weight: 296.801 g/mol	logS: -5.27581	SlogP: 5.55706	Reactive groups: 0

Topological Properties
Globularity: 0.041931	Sterimol/B1: 2.12382	Sterimol/B2: 2.92912	Sterimol/B3: 3.79237
Sterimol/B4: 8.9926	Sterimol/L: 14.7095

Surface and Volume Properties
Accessible surface: 548.191	Positive charged surface: 298.045	Negative charged surface: 244.971	Volume: 290.875
Hydrophobic surface: 527.309	Hydrophilic surface: 20.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.