MMsINC Database Search


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MMsINC code: MMs00057981

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

ClCCCCN1c2c(cccc2)C(=NCC1=O)c1ccccc1

InChI:

InChI=1/C19H19ClN2O/c20-12-6-7-13-22-17-11-5-4-10-16(17)19(21-14-18(22)23)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.16 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.96622	SlogP: 3.8896	Reactive groups: 1

Topological Properties
Globularity: 0.298583	Sterimol/B1: 3.14566	Sterimol/B2: 3.51419	Sterimol/B3: 6.08269
Sterimol/B4: 7.38084	Sterimol/L: 14.4482

Surface and Volume Properties
Accessible surface: 576.237	Positive charged surface: 329.882	Negative charged surface: 246.356	Volume: 315
Hydrophobic surface: 462.866	Hydrophilic surface: 113.371

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.