MMsINC Database Search


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MMsINC code: MMs00078348

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H19ClN2O/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2789 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -3.97394	SlogP: 3.5644	Reactive groups: 0

Topological Properties
Globularity: 0.0887445	Sterimol/B1: 3.29342	Sterimol/B2: 3.66531	Sterimol/B3: 3.69706
Sterimol/B4: 7.08374	Sterimol/L: 14.8787

Surface and Volume Properties
Accessible surface: 557.008	Positive charged surface: 321.355	Negative charged surface: 235.652	Volume: 304
Hydrophobic surface: 518.015	Hydrophilic surface: 38.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00078349
ASINEX-ZINC00121365