MMsINC Database Search


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MMsINC code: MMs00537001

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NCCCCCC)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-2-3-4-10-15-21-20(24)17-13-8-9-14-18(17)22-19(23)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1565 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.57564	SlogP: 4.249	Reactive groups: 0

Topological Properties
Globularity: 0.0201768	Sterimol/B1: 2.71495	Sterimol/B2: 3.01603	Sterimol/B3: 5.25448
Sterimol/B4: 7.93866	Sterimol/L: 18.9992

Surface and Volume Properties
Accessible surface: 642.303	Positive charged surface: 420.619	Negative charged surface: 221.683	Volume: 337.5
Hydrophobic surface: 556.547	Hydrophilic surface: 85.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.