MMsINC Database Search


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MMsINC code: MMs00114629

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N(CC=C)CC=C

InChI:

InChI=1/C17H17ClN2O2/c1-4-10-20(11-5-2)17(21)15-12(3)22-19-16(15)13-8-6-7-9-14(13)18/h4-9H,1-2,10-11H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2252 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.50669	SlogP: 4.11762	Reactive groups: 0

Topological Properties
Globularity: 0.28089	Sterimol/B1: 2.79067	Sterimol/B2: 3.07392	Sterimol/B3: 5.7594
Sterimol/B4: 8.61009	Sterimol/L: 12.853

Surface and Volume Properties
Accessible surface: 533.832	Positive charged surface: 254.452	Negative charged surface: 279.379	Volume: 305.5
Hydrophobic surface: 395.428	Hydrophilic surface: 138.404

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.