MMsINC Database Search


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MMsINC code: MMs03149441

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C18H18N2O2/c1-22-16-8-6-14(7-9-16)12-19-18(21)13-20-11-10-15-4-2-3-5-17(15)20/h2-11H,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2763 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.55964	SlogP: 3.4991	Reactive groups: 0

Topological Properties
Globularity: 0.0284287	Sterimol/B1: 2.66924	Sterimol/B2: 3.90709	Sterimol/B3: 4.3609
Sterimol/B4: 4.98018	Sterimol/L: 18.6975

Surface and Volume Properties
Accessible surface: 573.785	Positive charged surface: 368.179	Negative charged surface: 199.38	Volume: 294.5
Hydrophobic surface: 501.221	Hydrophilic surface: 72.564

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.