MMsINC Database Search


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MMsINC code: MMs02618349

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O(CC(O)CNc1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C15H19N3O2/c1-11-8-12(2)18-15(17-11)16-9-13(19)10-20-14-6-4-3-5-7-14/h3-8,13,19H,9-10H2,1-2H3,(H,16,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7251 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.9549	SlogP: 1.94524	Reactive groups: 0

Topological Properties
Globularity: 0.0166342	Sterimol/B1: 1.969	Sterimol/B2: 2.49235	Sterimol/B3: 3.31796
Sterimol/B4: 6.94378	Sterimol/L: 17.9803

Surface and Volume Properties
Accessible surface: 561.71	Positive charged surface: 376.188	Negative charged surface: 185.523	Volume: 275.125
Hydrophobic surface: 465.461	Hydrophilic surface: 96.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.