MMsINC Database Search


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MMsINC code: MMs02368654

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

o1c2c(nc1C)c(c1CC(Nc1c2C(C)(C)C)=C)C(C)(C)C

InChI:

InChI=1/C19H26N2O/c1-10-9-12-13(18(3,4)5)16-17(22-11(2)21-16)14(15(12)20-10)19(6,7)8/h20H,1,9H2,2-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.853 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -5.96155	SlogP: 5.21289	Reactive groups: 1

Topological Properties
Globularity: 0.126059	Sterimol/B1: 1.969	Sterimol/B2: 3.62424	Sterimol/B3: 3.62453
Sterimol/B4: 11.6112	Sterimol/L: 11.9831

Surface and Volume Properties
Accessible surface: 541.039	Positive charged surface: 364.299	Negative charged surface: 176.739	Volume: 313.5
Hydrophobic surface: 382.542	Hydrophilic surface: 158.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.