MMsINC Database Search


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MMsINC code: MMs02699906

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C(C)C)c1cc(OCCn2c3c(nc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4607 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.24811	SlogP: 4.1689	Reactive groups: 0

Topological Properties
Globularity: 0.0464561	Sterimol/B1: 2.94269	Sterimol/B2: 3.8403	Sterimol/B3: 4.46838
Sterimol/B4: 5.12004	Sterimol/L: 18.3415

Surface and Volume Properties
Accessible surface: 583.542	Positive charged surface: 379.735	Negative charged surface: 203.807	Volume: 301.875
Hydrophobic surface: 502.351	Hydrophilic surface: 81.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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.