MMsINC Database Search


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MMsINC code: MMs02162040

Type: Neutral
Formula: C₁₆H₁₉ClN₂O

SMILES:

Clc1ccccc1C(=O)N(CCC#N)C1CCCCC1

InChI:

InChI=1/C16H19ClN2O/c17-15-10-5-4-9-14(15)16(20)19(12-6-11-18)13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0635 kcal/mol

Physical Properties
Molecular Weight: 290.794 g/mol	logS: -3.88974	SlogP: 4.02858	Reactive groups: 0

Topological Properties
Globularity: 0.175789	Sterimol/B1: 2.48273	Sterimol/B2: 2.80661	Sterimol/B3: 5.98107
Sterimol/B4: 7.22782	Sterimol/L: 14.0605

Surface and Volume Properties
Accessible surface: 508.669	Positive charged surface: 303.986	Negative charged surface: 204.683	Volume: 285.875
Hydrophobic surface: 416.529	Hydrophilic surface: 92.14

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.