MMsINC Database Search


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MMsINC code: MMs02136639

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)c1nn(C(C)(C)C)c(c1)C

InChI:

InChI=1/C19H27N3O/c1-13-12-16(21-22(13)19(5,6)7)17(23)20-15-10-8-14(9-11-15)18(2,3)4/h8-12H,1-7H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.964 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -5.15244	SlogP: 4.80782	Reactive groups: 0

Topological Properties
Globularity: 0.0382841	Sterimol/B1: 2.47891	Sterimol/B2: 3.08647	Sterimol/B3: 4.13098
Sterimol/B4: 6.63431	Sterimol/L: 17.3084

Surface and Volume Properties
Accessible surface: 601.388	Positive charged surface: 389.736	Negative charged surface: 211.651	Volume: 332.25
Hydrophobic surface: 443.101	Hydrophilic surface: 158.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.