MMsINC Database Search


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MMsINC code: MMs01840978

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1CCCC(=O)N(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C15H19N3O2/c1-11-6-4-7-12(10-11)15-16-13(20-17-15)8-5-9-14(19)18(2)3/h4,6-7,10H,5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7635 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.84295	SlogP: 2.45589	Reactive groups: 0

Topological Properties
Globularity: 0.0475519	Sterimol/B1: 2.59337	Sterimol/B2: 3.31372	Sterimol/B3: 4.55028
Sterimol/B4: 4.84492	Sterimol/L: 18.0605

Surface and Volume Properties
Accessible surface: 554.573	Positive charged surface: 390.734	Negative charged surface: 163.839	Volume: 275
Hydrophobic surface: 475.78	Hydrophilic surface: 78.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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.