MMsINC Database Search


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MMsINC code: MMs03861166

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

Oc1c(cc(cc1C)\C=N\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C17H20N2O/c1-12-9-14(10-13(2)17(12)20)11-18-15-5-7-16(8-6-15)19(3)4/h5-11,20H,1-4H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6367 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.19602	SlogP: 3.82564	Reactive groups: 0

Topological Properties
Globularity: 0.0263511	Sterimol/B1: 2.16886	Sterimol/B2: 2.32969	Sterimol/B3: 3.62341
Sterimol/B4: 6.88654	Sterimol/L: 16.8386

Surface and Volume Properties
Accessible surface: 548.024	Positive charged surface: 392.393	Negative charged surface: 155.63	Volume: 285
Hydrophobic surface: 495.949	Hydrophilic surface: 52.075

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.