MMsINC Database Search


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MMsINC code: MMs01714586

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NC(CC)(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H20N2O/c1-4-15(2,3)17-14(18)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,16H,4,9H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1406 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.06578	SlogP: 3.01517	Reactive groups: 0

Topological Properties
Globularity: 0.0833477	Sterimol/B1: 3.10978	Sterimol/B2: 3.901	Sterimol/B3: 4.09449
Sterimol/B4: 5.24367	Sterimol/L: 14.9423

Surface and Volume Properties
Accessible surface: 489.507	Positive charged surface: 319.68	Negative charged surface: 166.07	Volume: 258.625
Hydrophobic surface: 367.068	Hydrophilic surface: 122.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.