MMsINC Database Search


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MMsINC code: MMs01066846

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(N1CC(CCC1)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C16H19N3O/c1-12-6-5-9-19(11-12)16(20)15-10-14(17-18-15)13-7-3-2-4-8-13/h2-4,7-8,10,12H,5-6,9,11H2,1H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7491 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.36508	SlogP: 2.9488	Reactive groups: 0

Topological Properties
Globularity: 0.0407125	Sterimol/B1: 2.76239	Sterimol/B2: 2.91926	Sterimol/B3: 3.46628
Sterimol/B4: 5.11983	Sterimol/L: 16.8352

Surface and Volume Properties
Accessible surface: 519.934	Positive charged surface: 329.874	Negative charged surface: 190.06	Volume: 271
Hydrophobic surface: 414.751	Hydrophilic surface: 105.183

Pharmacophoric Properties
Hydrogen bond donors: 2	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.