MMsINC Database Search


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MMsINC code: MMs02668437

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(Nc1nc(ccn1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H19N3O/c1-11-9-10-17-15(18-11)19-14(20)12-5-7-13(8-6-12)16(2,3)4/h5-10H,1-4H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1353 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -5.19244	SlogP: 3.33482	Reactive groups: 0

Topological Properties
Globularity: 0.0277171	Sterimol/B1: 2.34096	Sterimol/B2: 3.62241	Sterimol/B3: 3.62622
Sterimol/B4: 5.99266	Sterimol/L: 16.6391

Surface and Volume Properties
Accessible surface: 531.494	Positive charged surface: 350.872	Negative charged surface: 180.623	Volume: 277.875
Hydrophobic surface: 408.293	Hydrophilic surface: 123.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.