MMsINC Database Search


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MMsINC code: MMs02166097

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N(CCC#N)C1CCCCC1

InChI:

InChI=1/C20H22ClN3O2/c1-14-18(19(23-26-14)16-10-5-6-11-17(16)21)20(25)24(13-7-12-22)15-8-3-2-4-9-15/h5-6,10-11,15H,2-4,7-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7446 kcal/mol

Physical Properties
Molecular Weight: 371.868 g/mol	logS: -5.24466	SlogP: 4.992	Reactive groups: 0

Topological Properties
Globularity: 0.253467	Sterimol/B1: 2.43103	Sterimol/B2: 2.62589	Sterimol/B3: 7.37366
Sterimol/B4: 9.3887	Sterimol/L: 13.5212

Surface and Volume Properties
Accessible surface: 580.944	Positive charged surface: 328.314	Negative charged surface: 252.629	Volume: 352.5
Hydrophobic surface: 481.538	Hydrophilic surface: 99.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.