MMsINC Database Search


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MMsINC code: MMs00292276

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1C(NC(=O)CCC)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C20H19ClN2O2/c1-2-6-17(24)23-19(14-8-3-4-9-16(14)21)15-11-10-13-7-5-12-22-18(13)20(15)25/h3-5,7-12,19,25H,2,6H2,1H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3918 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -4.98414	SlogP: 4.695	Reactive groups: 0

Topological Properties
Globularity: 0.106081	Sterimol/B1: 2.63926	Sterimol/B2: 2.91427	Sterimol/B3: 5.40233
Sterimol/B4: 9.65407	Sterimol/L: 16.1747

Surface and Volume Properties
Accessible surface: 597.314	Positive charged surface: 353.122	Negative charged surface: 239.252	Volume: 337.25
Hydrophobic surface: 490.653	Hydrophilic surface: 106.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.