MMsINC Database Search


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MMsINC code: MMs01210405

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(NC(C)C)c1n(CC=C)c(C)c(CC)c1C

InChI:

InChI=1/C15H24N2O/c1-7-9-17-12(6)13(8-2)11(5)14(17)15(18)16-10(3)4/h7,10H,1,8-9H2,2-6H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4619 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -2.32136	SlogP: 3.25791	Reactive groups: 0

Topological Properties
Globularity: 0.120141	Sterimol/B1: 2.46385	Sterimol/B2: 2.67411	Sterimol/B3: 4.83022
Sterimol/B4: 8.53754	Sterimol/L: 13.2054

Surface and Volume Properties
Accessible surface: 520.333	Positive charged surface: 346.463	Negative charged surface: 173.87	Volume: 279.375
Hydrophobic surface: 369.968	Hydrophilic surface: 150.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.