MMsINC Database Search


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MMsINC code: MMs00135272

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(Nc1ncc(cc1)C)C1(CCCC1)c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-14-9-10-16(19-13-14)20-17(21)18(11-5-6-12-18)15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9259 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.96187	SlogP: 3.84052	Reactive groups: 0

Topological Properties
Globularity: 0.080814	Sterimol/B1: 3.41275	Sterimol/B2: 3.46276	Sterimol/B3: 5.06812
Sterimol/B4: 5.80239	Sterimol/L: 14.5902

Surface and Volume Properties
Accessible surface: 527.919	Positive charged surface: 338.236	Negative charged surface: 189.683	Volume: 286.25
Hydrophobic surface: 486.043	Hydrophilic surface: 41.876

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.