MMsINC Database Search


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MMsINC code: MMs01015845

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1ccc(OCCCCn2c3c(nc2C)cccc3)cc1

InChI:

InChI=1/C18H19ClN2O/c1-14-20-17-6-2-3-7-18(17)21(14)12-4-5-13-22-16-10-8-15(19)9-11-16/h2-3,6-11H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1262 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -4.67343	SlogP: 5.12372	Reactive groups: 0

Topological Properties
Globularity: 0.0684516	Sterimol/B1: 2.17951	Sterimol/B2: 3.41856	Sterimol/B3: 4.22864
Sterimol/B4: 8.1371	Sterimol/L: 18.3296

Surface and Volume Properties
Accessible surface: 590.521	Positive charged surface: 326.17	Negative charged surface: 264.351	Volume: 307.125
Hydrophobic surface: 558.016	Hydrophilic surface: 32.505

Pharmacophoric Properties
Hydrogen bond donors: 0	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.