MMsINC Database Search


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MMsINC code: MMs03256786

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1nc(cc(c1)C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H20N2O/c1-11(2)14-5-7-15(8-6-14)17(20)19-16-10-12(3)9-13(4)18-16/h5-11H,1-4H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.658 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.69966	SlogP: 4.07414	Reactive groups: 0

Topological Properties
Globularity: 0.0273884	Sterimol/B1: 2.30942	Sterimol/B2: 3.59904	Sterimol/B3: 3.64417
Sterimol/B4: 7.13394	Sterimol/L: 16.4461

Surface and Volume Properties
Accessible surface: 545.899	Positive charged surface: 349.84	Negative charged surface: 196.059	Volume: 283.5
Hydrophobic surface: 455.62	Hydrophilic surface: 90.279

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.