MMsINC Database Search


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MMsINC code: MMs03132892

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

Oc1ccc(cc1N=Nc1c(cc(cc1C)C)C)CC

InChI:

InChI=1/C17H20N2O/c1-5-14-6-7-16(20)15(10-14)18-19-17-12(3)8-11(2)9-13(17)4/h6-10,20H,5H2,1-4H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2443 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.69973	SlogP: 5.29523	Reactive groups: 0

Topological Properties
Globularity: 0.0882612	Sterimol/B1: 2.06382	Sterimol/B2: 3.15935	Sterimol/B3: 5.13013
Sterimol/B4: 6.39581	Sterimol/L: 14.9291

Surface and Volume Properties
Accessible surface: 548.21	Positive charged surface: 350.127	Negative charged surface: 198.083	Volume: 284
Hydrophobic surface: 480.496	Hydrophilic surface: 67.714

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.