MMsINC Database Search


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MMsINC code: MMs03762199

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

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

InChI:

InChI=1/C18H20N2O2/c1-13(19-11-15-7-3-5-9-17(15)21)14(2)20-12-16-8-4-6-10-18(16)22/h3-14,21-22H,1-2H3/b19-11+,20-12+/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8346 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.3115	SlogP: 3.4128	Reactive groups: 0

Topological Properties
Globularity: 0.0513534	Sterimol/B1: 2.35368	Sterimol/B2: 3.40875	Sterimol/B3: 4.37649
Sterimol/B4: 6.07147	Sterimol/L: 18.6373

Surface and Volume Properties
Accessible surface: 574.361	Positive charged surface: 368.491	Negative charged surface: 205.87	Volume: 303.5
Hydrophobic surface: 455.601	Hydrophilic surface: 118.76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.