MMsINC Database Search


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MMsINC code: MMs00260370

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C1N=C(C=C(N1CC(=O)Nc1cc(C)c(cc1)C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1146 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.8184	SlogP: 3.04224	Reactive groups: 0

Topological Properties
Globularity: 0.0661238	Sterimol/B1: 2.54808	Sterimol/B2: 3.15307	Sterimol/B3: 4.87477
Sterimol/B4: 6.13093	Sterimol/L: 16.1968

Surface and Volume Properties
Accessible surface: 547.867	Positive charged surface: 332.951	Negative charged surface: 214.917	Volume: 282.25
Hydrophobic surface: 443.438	Hydrophilic surface: 104.429

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.