MMsINC Database Search


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MMsINC code: MMs02697442

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1nc(cc(n1)C)C)c1cccc(C)c1C

InChI:

InChI=1/C16H19N3O2/c1-10-6-5-7-14(13(10)4)21-9-15(20)19-16-17-11(2)8-12(3)18-16/h5-8H,9H2,1-4H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4101 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.19746	SlogP: 2.72778	Reactive groups: 0

Topological Properties
Globularity: 0.00929687	Sterimol/B1: 2.51254	Sterimol/B2: 2.51891	Sterimol/B3: 3.74594
Sterimol/B4: 5.83359	Sterimol/L: 17.6501

Surface and Volume Properties
Accessible surface: 568.021	Positive charged surface: 371.735	Negative charged surface: 196.286	Volume: 286.375
Hydrophobic surface: 488.114	Hydrophilic surface: 79.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.