MMsINC Database Search


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MMsINC code: MMs00335530

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1nc(nc1CCCC(=O)NCC=C)-c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O2/c1-3-11-17-14(20)5-4-6-15-18-16(19-21-15)13-9-7-12(2)8-10-13/h3,7-10H,1,4-6,11H2,2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3418 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.44517	SlogP: 2.66989	Reactive groups: 0

Topological Properties
Globularity: 0.0272625	Sterimol/B1: 2.67113	Sterimol/B2: 3.24929	Sterimol/B3: 3.49481
Sterimol/B4: 5.82391	Sterimol/L: 20.7752

Surface and Volume Properties
Accessible surface: 589.308	Positive charged surface: 365.215	Negative charged surface: 224.093	Volume: 287
Hydrophobic surface: 430.069	Hydrophilic surface: 159.239

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.