MMsINC Database Search


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MMsINC code: MMs02998162

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1cc(\C=N\CCc2c3c([nH]c2)cccc3)c(O)cc1

InChI:

InChI=1/C18H18N2O2/c1-22-15-6-7-18(21)14(10-15)11-19-9-8-13-12-20-17-5-3-2-4-16(13)17/h2-7,10-12,20-21H,8-9H2,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5095 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.29346	SlogP: 3.54367	Reactive groups: 0

Topological Properties
Globularity: 0.0158494	Sterimol/B1: 2.81529	Sterimol/B2: 2.91578	Sterimol/B3: 3.41019
Sterimol/B4: 6.19007	Sterimol/L: 17.9348

Surface and Volume Properties
Accessible surface: 571.659	Positive charged surface: 389.815	Negative charged surface: 177.273	Volume: 293
Hydrophobic surface: 462.035	Hydrophilic surface: 109.624

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.