MMsINC Database Search


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MMsINC code: MMs02197649

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

[O-]c1c(cc([nH+]c1C(C)(C)C)C)-c1ncccc1

InChI:

InChI=1/C15H18N2O/c1-10-9-11(12-7-5-6-8-16-12)13(18)14(17-10)15(2,3)4/h5-9,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.617 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.36998	SlogP: 3.31242	Reactive groups: 0

Topological Properties
Globularity: 0.066597	Sterimol/B1: 2.00269	Sterimol/B2: 3.62385	Sterimol/B3: 3.62386
Sterimol/B4: 8.22021	Sterimol/L: 13.6008

Surface and Volume Properties
Accessible surface: 474.45	Positive charged surface: 307.035	Negative charged surface: 162.236	Volume: 251.625
Hydrophobic surface: 391.463	Hydrophilic surface: 82.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.