MMsINC Database Search


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MMsINC code: MMs00098669

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CCn1c2c(nc1COC)cccc2)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.364 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.6518	SlogP: 4.10292	Reactive groups: 0

Topological Properties
Globularity: 0.147024	Sterimol/B1: 1.969	Sterimol/B2: 4.83363	Sterimol/B3: 6.79059
Sterimol/B4: 7.27855	Sterimol/L: 14.9779

Surface and Volume Properties
Accessible surface: 572.676	Positive charged surface: 382.169	Negative charged surface: 190.507	Volume: 303.75
Hydrophobic surface: 532.461	Hydrophilic surface: 40.215

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.