MMsINC Database Search


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MMsINC code: MMs00830645

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc2c(nc(cc2Nc2ccc(OCC)cc2)C)cc1

InChI:

InChI=1/C18H17ClN2O/c1-3-22-15-7-5-14(6-8-15)21-18-10-12(2)20-17-9-4-13(19)11-16(17)18/h4-11H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3405 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -5.01901	SlogP: 5.33892	Reactive groups: 0

Topological Properties
Globularity: 0.0260845	Sterimol/B1: 2.95555	Sterimol/B2: 3.23299	Sterimol/B3: 5.51533
Sterimol/B4: 6.00457	Sterimol/L: 17.4606

Surface and Volume Properties
Accessible surface: 573.822	Positive charged surface: 318.438	Negative charged surface: 249.432	Volume: 300.125
Hydrophobic surface: 514.529	Hydrophilic surface: 59.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.