MMsINC Database Search


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MMsINC code: MMs00175454

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CCn1c2c(nc1COC)cccc2)c1ccccc1OC

InChI:

InChI=1/C18H20N2O3/c1-21-13-18-19-14-7-3-4-8-15(14)20(18)11-12-23-17-10-6-5-9-16(17)22-2/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1158 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.54171	SlogP: 3.8031	Reactive groups: 0

Topological Properties
Globularity: 0.137018	Sterimol/B1: 2.22815	Sterimol/B2: 4.61562	Sterimol/B3: 4.94898
Sterimol/B4: 9.97732	Sterimol/L: 15.1872

Surface and Volume Properties
Accessible surface: 590.68	Positive charged surface: 420.315	Negative charged surface: 170.365	Volume: 310.625
Hydrophobic surface: 538.65	Hydrophilic surface: 52.03

Pharmacophoric Properties
Hydrogen bond donors: 0	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.