MMsINC Database Search


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MMsINC code: MMs01003363

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccccc1OCC)(C)C

InChI:

InChI=1/C18H22N2O2/c1-4-21-16-10-6-5-8-14(16)12-20-11-7-9-15(20)17-19-18(2,3)13-22-17/h5-11H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1182 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.30028	SlogP: 3.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0787912	Sterimol/B1: 3.43853	Sterimol/B2: 3.68539	Sterimol/B3: 4.41297
Sterimol/B4: 6.62536	Sterimol/L: 15.6456

Surface and Volume Properties
Accessible surface: 546.629	Positive charged surface: 363.605	Negative charged surface: 183.024	Volume: 307
Hydrophobic surface: 450.274	Hydrophilic surface: 96.355

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.