MMsINC Database Search


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MMsINC code: MMs00085086

Type: Neutral
Formula: C₁₆H₂₃ClN₂O

SMILES:

Clc1ccccc1NC(=O)CCN1CC(CC(C1)C)C

InChI:

InChI=1/C16H23ClN2O/c1-12-9-13(2)11-19(10-12)8-7-16(20)18-15-6-4-3-5-14(15)17/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8454 kcal/mol

Physical Properties
Molecular Weight: 294.826 g/mol	logS: -3.25876	SlogP: 3.6465	Reactive groups: 0

Topological Properties
Globularity: 0.0528901	Sterimol/B1: 2.28237	Sterimol/B2: 2.8121	Sterimol/B3: 5.14847
Sterimol/B4: 7.09171	Sterimol/L: 16.9772

Surface and Volume Properties
Accessible surface: 556.902	Positive charged surface: 365.692	Negative charged surface: 191.21	Volume: 295.625
Hydrophobic surface: 477.579	Hydrophilic surface: 79.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00085087
ASINEX-ZINC00176525