MMsINC Database Search


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MMsINC code: MMs01829779

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCCCC

InChI:

InChI=1/C16H19ClN2O2/c1-3-4-7-10-18-16(20)14-11(2)21-19-15(14)12-8-5-6-9-13(12)17/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7937 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -5.17964	SlogP: 4.22342	Reactive groups: 0

Topological Properties
Globularity: 0.0935216	Sterimol/B1: 3.90056	Sterimol/B2: 4.55973	Sterimol/B3: 5.34773
Sterimol/B4: 7.19219	Sterimol/L: 14.5565

Surface and Volume Properties
Accessible surface: 570.028	Positive charged surface: 324.856	Negative charged surface: 245.172	Volume: 294.25
Hydrophobic surface: 495.201	Hydrophilic surface: 74.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.