MMsINC Database Search


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MMsINC code: MMs01282938

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc(NC(=O)CN2CCCc3c2cccc3)c(OC)cc1

InChI:

InChI=1/C18H19ClN2O2/c1-23-17-9-8-14(19)11-15(17)20-18(22)12-21-10-4-6-13-5-2-3-7-16(13)21/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.906 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.47903	SlogP: 3.73987	Reactive groups: 0

Topological Properties
Globularity: 0.0214526	Sterimol/B1: 2.74577	Sterimol/B2: 2.89997	Sterimol/B3: 2.91009
Sterimol/B4: 8.54575	Sterimol/L: 15.612

Surface and Volume Properties
Accessible surface: 573.946	Positive charged surface: 360.66	Negative charged surface: 213.286	Volume: 311
Hydrophobic surface: 523.301	Hydrophilic surface: 50.645

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.