MMsINC Database Search


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MMsINC code: MMs03159027

Type: Neutral
Formula: C₁₄H₁₅ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C14H15ClN2O/c15-11-4-5-12-10(8-11)9-13(16-12)14(18)17-6-2-1-3-7-17/h4-5,8-9,16H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6429 kcal/mol

Physical Properties
Molecular Weight: 262.74 g/mol	logS: -3.35628	SlogP: 3.4474	Reactive groups: 0

Topological Properties
Globularity: 0.0609312	Sterimol/B1: 2.7389	Sterimol/B2: 3.0254	Sterimol/B3: 3.36388
Sterimol/B4: 5.53409	Sterimol/L: 15.2493

Surface and Volume Properties
Accessible surface: 472.023	Positive charged surface: 266.024	Negative charged surface: 200.801	Volume: 244
Hydrophobic surface: 423.786	Hydrophilic surface: 48.237

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.