MMsINC Database Search


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MMsINC code: MMs03302719

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

Oc1ccc(cc1N=Nc1ccc(cc1)C)C(C)(C)C

InChI:

InChI=1/C17H20N2O/c1-12-5-8-14(9-6-12)18-19-15-11-13(17(2,3)4)7-10-16(15)20/h5-11,20H,1-4H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.541 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -5.40923	SlogP: 5.41352	Reactive groups: 0

Topological Properties
Globularity: 0.0335639	Sterimol/B1: 3.58685	Sterimol/B2: 3.6075	Sterimol/B3: 3.63885
Sterimol/B4: 6.02814	Sterimol/L: 16.1381

Surface and Volume Properties
Accessible surface: 541.445	Positive charged surface: 329.485	Negative charged surface: 211.96	Volume: 283.625
Hydrophobic surface: 444.515	Hydrophilic surface: 96.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.