MMsINC Database Search


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MMsINC code: MMs00852446

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C17H15ClN2O/c18-15-6-3-5-14(12-15)17(21)19-9-11-20-10-8-13-4-1-2-7-16(13)20/h1-8,10,12H,9,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2424 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.24355	SlogP: 3.9911	Reactive groups: 0

Topological Properties
Globularity: 0.0661791	Sterimol/B1: 3.03146	Sterimol/B2: 3.90017	Sterimol/B3: 4.87857
Sterimol/B4: 6.29113	Sterimol/L: 16.824

Surface and Volume Properties
Accessible surface: 550.342	Positive charged surface: 267.429	Negative charged surface: 277.07	Volume: 284.375
Hydrophobic surface: 490.448	Hydrophilic surface: 59.894

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.