MMsINC Database Search


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MMsINC code: MMs00070829

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCCCC1

InChI:

InChI=1/C16H17ClN2O2/c1-11-14(16(20)19-9-5-2-6-10-19)15(18-21-11)12-7-3-4-8-13(12)17/h3-4,7-8H,2,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9349 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.26838	SlogP: 3.92952	Reactive groups: 0

Topological Properties
Globularity: 0.296828	Sterimol/B1: 2.56862	Sterimol/B2: 3.9265	Sterimol/B3: 4.74411
Sterimol/B4: 8.6356	Sterimol/L: 11.1938

Surface and Volume Properties
Accessible surface: 499.735	Positive charged surface: 281.647	Negative charged surface: 218.087	Volume: 283.75
Hydrophobic surface: 458.926	Hydrophilic surface: 40.809

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: no related molecules available.