MMsINC Database Search


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MMsINC code: MMs01753832

Type: Neutral
Formula: C₁₈H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)N1CCc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C18H15ClN2O/c19-13-7-5-12(6-8-13)18(22)21-10-9-17-15(11-21)14-3-1-2-4-16(14)20-17/h1-8,20H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0191 kcal/mol

Physical Properties
Molecular Weight: 310.784 g/mol	logS: -4.5539	SlogP: 4.28617	Reactive groups: 0

Topological Properties
Globularity: 0.0875723	Sterimol/B1: 2.72407	Sterimol/B2: 3.26592	Sterimol/B3: 3.59007
Sterimol/B4: 7.94439	Sterimol/L: 14.1557

Surface and Volume Properties
Accessible surface: 530.535	Positive charged surface: 283.117	Negative charged surface: 241.756	Volume: 287.25
Hydrophobic surface: 467.753	Hydrophilic surface: 62.782

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