MMsINC Database Search


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MMsINC code: MMs02699885

Type: Neutral
Formula: C₁₇H₁₇ClN₂O

SMILES:

Clc1ccc(OCCn2c3c(nc2)cccc3)cc1CC

InChI:

InChI=1/C17H17ClN2O/c1-2-13-11-14(7-8-15(13)18)21-10-9-20-12-19-16-5-3-4-6-17(16)20/h3-8,11-12H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2316 kcal/mol

Physical Properties
Molecular Weight: 300.789 g/mol	logS: -4.95329	SlogP: 4.59747	Reactive groups: 0

Topological Properties
Globularity: 0.0752464	Sterimol/B1: 2.55659	Sterimol/B2: 3.49992	Sterimol/B3: 5.42107
Sterimol/B4: 5.824	Sterimol/L: 16.7336

Surface and Volume Properties
Accessible surface: 554.867	Positive charged surface: 323.525	Negative charged surface: 231.342	Volume: 291.75
Hydrophobic surface: 497.319	Hydrophilic surface: 57.548

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.