MMsINC Database Search


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MMsINC code: MMs00572728

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1C)C(=O)NCCOc1c2ncccc2ccc1

InChI:

InChI=1/C19H17ClN2O2/c1-13-7-8-15(12-16(13)20)19(23)22-10-11-24-17-6-2-4-14-5-3-9-21-18(14)17/h2-9,12H,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5163 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.85903	SlogP: 4.00542	Reactive groups: 0

Topological Properties
Globularity: 0.0707093	Sterimol/B1: 3.23568	Sterimol/B2: 3.28254	Sterimol/B3: 4.70003
Sterimol/B4: 7.26369	Sterimol/L: 16.5444

Surface and Volume Properties
Accessible surface: 609.859	Positive charged surface: 345.463	Negative charged surface: 258.256	Volume: 319.5
Hydrophobic surface: 546.261	Hydrophilic surface: 63.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.