MMsINC Database Search


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MMsINC code: MMs03457317

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1ccccc1\C=N\C(C\N=C\c1ccccc1O)(C)C

InChI:

InChI=1/C18H20N2O2/c1-18(2,20-12-15-8-4-6-10-17(15)22)13-19-11-14-7-3-5-9-16(14)21/h3-12,21-22H,13H2,1-2H3/b19-11+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.689 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.3115	SlogP: 3.4144	Reactive groups: 0

Topological Properties
Globularity: 0.0879415	Sterimol/B1: 2.37624	Sterimol/B2: 3.16007	Sterimol/B3: 3.92904
Sterimol/B4: 8.44643	Sterimol/L: 15.5814

Surface and Volume Properties
Accessible surface: 555.716	Positive charged surface: 360.377	Negative charged surface: 195.339	Volume: 304.625
Hydrophobic surface: 458.916	Hydrophilic surface: 96.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.