MMsINC Database Search


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MMsINC code: MMs00386376

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccccc1-c1nnc(Nc2cccc(C)c2C)cc1

InChI:

InChI=1/C19H19N3O/c1-13-7-6-9-16(14(13)2)20-19-12-11-17(21-22-19)15-8-4-5-10-18(15)23-3/h4-12H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.235 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.13109	SlogP: 4.51264	Reactive groups: 0

Topological Properties
Globularity: 0.0188668	Sterimol/B1: 2.33513	Sterimol/B2: 3.46877	Sterimol/B3: 4.54196
Sterimol/B4: 5.55488	Sterimol/L: 17.2725

Surface and Volume Properties
Accessible surface: 566.381	Positive charged surface: 354.314	Negative charged surface: 206.933	Volume: 307
Hydrophobic surface: 526.234	Hydrophilic surface: 40.147

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.