MMsINC Database Search


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MMsINC code: MMs00852431

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CC(=O)NCCn1c2c(cccc2)cc1)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c21-18(14-22-16-7-2-1-3-8-16)19-11-13-20-12-10-15-6-4-5-9-17(15)20/h1-10,12H,11,13-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7363 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.58608	SlogP: 3.1029	Reactive groups: 0

Topological Properties
Globularity: 0.0418798	Sterimol/B1: 3.36825	Sterimol/B2: 4.08988	Sterimol/B3: 4.45542
Sterimol/B4: 4.86996	Sterimol/L: 19.055

Surface and Volume Properties
Accessible surface: 584.576	Positive charged surface: 340.354	Negative charged surface: 237.736	Volume: 294.625
Hydrophobic surface: 505.721	Hydrophilic surface: 78.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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.