MMsINC Database Search


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MMsINC code: MMs02875978

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1ccccc1\C=N\CCCC\N=C\c1ccccc1O

InChI:

InChI=1/C18H20N2O2/c21-17-9-3-1-7-15(17)13-19-11-5-6-12-20-14-16-8-2-4-10-18(16)22/h1-4,7-10,13-14,21-22H,5-6,11-12H2/b19-13+,20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0292 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.06062	SlogP: 3.416	Reactive groups: 0

Topological Properties
Globularity: 0.02893	Sterimol/B1: 2.39407	Sterimol/B2: 2.73727	Sterimol/B3: 3.55083
Sterimol/B4: 5.23308	Sterimol/L: 20.7508

Surface and Volume Properties
Accessible surface: 610.346	Positive charged surface: 421.755	Negative charged surface: 188.59	Volume: 305.875
Hydrophobic surface: 501.337	Hydrophilic surface: 109.009

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.