MMsINC Database Search


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MMsINC code: MMs00909147

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O1CCN(c2c1cccc2)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H24N2O2/c1-16(11-12-17-7-3-2-4-8-17)21-20(23)15-22-13-14-24-19-10-6-5-9-18(19)22/h2-10,16H,11-15H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.536 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.04243	SlogP: 3.02287	Reactive groups: 0

Topological Properties
Globularity: 0.0363578	Sterimol/B1: 2.17851	Sterimol/B2: 2.55067	Sterimol/B3: 4.12296
Sterimol/B4: 8.68375	Sterimol/L: 18.1844

Surface and Volume Properties
Accessible surface: 616.007	Positive charged surface: 399.784	Negative charged surface: 216.223	Volume: 333
Hydrophobic surface: 543.208	Hydrophilic surface: 72.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.