MMsINC Database Search


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MMsINC code: MMs01206254

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1nc(nc1CCNC(=O)C1CCC1)-c1cc(ccc1)C

InChI:

InChI=1/C16H19N3O2/c1-11-4-2-7-13(10-11)15-18-14(21-19-15)8-9-17-16(20)12-5-3-6-12/h2,4,7,10,12H,3,5-6,8-9H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9242 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.68933	SlogP: 2.50379	Reactive groups: 0

Topological Properties
Globularity: 0.0366562	Sterimol/B1: 2.71154	Sterimol/B2: 3.46277	Sterimol/B3: 4.45343
Sterimol/B4: 5.16176	Sterimol/L: 18.5222

Surface and Volume Properties
Accessible surface: 570.127	Positive charged surface: 240.982	Negative charged surface: 160.102	Volume: 282.75
Hydrophobic surface: 484.595	Hydrophilic surface: 85.532

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.