MMsINC Database Search


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MMsINC code: MMs00073524

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(Cc1nc2c(n1CC(C)C)cccc2)c1ccccc1OC

InChI:

InChI=1/C19H22N2O2/c1-14(2)12-21-16-9-5-4-8-15(16)20-19(21)13-23-18-11-7-6-10-17(18)22-3/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5791 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.12982	SlogP: 4.8127	Reactive groups: 0

Topological Properties
Globularity: 0.136322	Sterimol/B1: 3.59346	Sterimol/B2: 3.92286	Sterimol/B3: 4.37191
Sterimol/B4: 7.41187	Sterimol/L: 15.2563

Surface and Volume Properties
Accessible surface: 583.975	Positive charged surface: 386.921	Negative charged surface: 197.054	Volume: 319.875
Hydrophobic surface: 504.742	Hydrophilic surface: 79.233

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.