MMsINC Database Search


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MMsINC code: MMs00839476

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NC(C)c1ccc(cc1)CCC)c1nccnc1

InChI:

InChI=1/C16H19N3O/c1-3-4-13-5-7-14(8-6-13)12(2)19-16(20)15-11-17-9-10-18-15/h5-12H,3-4H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.655 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.76712	SlogP: 3.01557	Reactive groups: 0

Topological Properties
Globularity: 0.0574801	Sterimol/B1: 2.64685	Sterimol/B2: 3.1489	Sterimol/B3: 3.85625
Sterimol/B4: 6.9055	Sterimol/L: 16.308

Surface and Volume Properties
Accessible surface: 544.738	Positive charged surface: 383.932	Negative charged surface: 160.805	Volume: 278
Hydrophobic surface: 432.387	Hydrophilic surface: 112.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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.