MMsINC Database Search


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MMsINC code: MMs02706713

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O(CC)c1ccccc1\C=N\c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H20N2O/c1-4-20-17-8-6-5-7-14(17)13-18-15-9-11-16(12-10-15)19(2)3/h5-13H,4H2,1-3H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9341 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.61462	SlogP: 3.9019	Reactive groups: 0

Topological Properties
Globularity: 0.037644	Sterimol/B1: 2.36989	Sterimol/B2: 2.50701	Sterimol/B3: 3.79024
Sterimol/B4: 8.39213	Sterimol/L: 16.1276

Surface and Volume Properties
Accessible surface: 547.258	Positive charged surface: 399.596	Negative charged surface: 147.662	Volume: 285.375
Hydrophobic surface: 511.219	Hydrophilic surface: 36.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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.