MMsINC Database Search


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MMsINC code: MMs01123131

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1nc(nc1C1N(CCC1)C(=O)C(C)C)-c1ccccc1

InChI:

InChI=1/C16H19N3O2/c1-11(2)16(20)19-10-6-9-13(19)15-17-14(18-21-15)12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8936 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.18715	SlogP: 3.1516	Reactive groups: 0

Topological Properties
Globularity: 0.0904709	Sterimol/B1: 2.29586	Sterimol/B2: 2.71131	Sterimol/B3: 4.92551
Sterimol/B4: 7.28213	Sterimol/L: 14.7009

Surface and Volume Properties
Accessible surface: 539.082	Positive charged surface: 345.271	Negative charged surface: 193.811	Volume: 280.375
Hydrophobic surface: 442.183	Hydrophilic surface: 96.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.