MMsINC Database Search


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MMsINC code: MMs00330261

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1OC)Cc1nc2c(n1CC)cccc2

InChI:

InChI=1/C18H20N2O2/c1-4-20-15-8-6-5-7-14(15)19-18(20)12-13-9-10-16(21-2)17(11-13)22-3/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6874 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.76131	SlogP: 3.93057	Reactive groups: 0

Topological Properties
Globularity: 0.160125	Sterimol/B1: 2.56789	Sterimol/B2: 2.8758	Sterimol/B3: 5.34345
Sterimol/B4: 8.31449	Sterimol/L: 14.5774

Surface and Volume Properties
Accessible surface: 563.55	Positive charged surface: 402.256	Negative charged surface: 161.294	Volume: 300
Hydrophobic surface: 505.181	Hydrophilic surface: 58.369

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.