MMsINC Database Search


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MMsINC code: MMs03756368

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

Oc1ccc(cc1N=Nc1cc(cc(c1)C)C)C(C)C

InChI:

InChI=1/C17H20N2O/c1-11(2)14-5-6-17(20)16(10-14)19-18-15-8-12(3)7-13(4)9-15/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)=72.6983 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -5.36793	SlogP: 5.54784	Reactive groups: 0

Topological Properties
Globularity: 0.0331872	Sterimol/B1: 3.15631	Sterimol/B2: 3.55296	Sterimol/B3: 3.69437
Sterimol/B4: 7.19333	Sterimol/L: 14.7235

Surface and Volume Properties
Accessible surface: 556.169	Positive charged surface: 351.358	Negative charged surface: 204.811	Volume: 284.125
Hydrophobic surface: 471.579	Hydrophilic surface: 84.59

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.