MMsINC Database Search


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MMsINC code: MMs01210656

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(NC(C)(C)C)c1n(Cc2ccc(cc2)C)c(cc1C)C

InChI:

InChI=1/C19H26N2O/c1-13-7-9-16(10-8-13)12-21-15(3)11-14(2)17(21)18(22)20-19(4,5)6/h7-11H,12H2,1-6H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4078 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -3.71847	SlogP: 4.25636	Reactive groups: 0

Topological Properties
Globularity: 0.205944	Sterimol/B1: 2.1968	Sterimol/B2: 3.02235	Sterimol/B3: 5.17171
Sterimol/B4: 8.99719	Sterimol/L: 12.7967

Surface and Volume Properties
Accessible surface: 554.833	Positive charged surface: 343.996	Negative charged surface: 210.837	Volume: 321.125
Hydrophobic surface: 472.996	Hydrophilic surface: 81.837

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.