MMsINC Database Search


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MMsINC code: MMs00397383

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1cc(Nc2cc(nc3c2cc(cc3)C)C)ccc1C

InChI:

InChI=1/C18H17ClN2/c1-11-4-7-17-15(8-11)18(9-13(3)20-17)21-14-6-5-12(2)16(19)10-14/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)=93.1424 kcal/mol

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

Topological Properties
Globularity: 0.0368962	Sterimol/B1: 2.18926	Sterimol/B2: 2.81242	Sterimol/B3: 3.91557
Sterimol/B4: 8.64049	Sterimol/L: 15.1352

Surface and Volume Properties
Accessible surface: 545.072	Positive charged surface: 296.319	Negative charged surface: 243.578	Volume: 290.75
Hydrophobic surface: 516.911	Hydrophilic surface: 28.161

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.