MMsINC Database Search


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MMsINC code: MMs00265230

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC1CCCC1)-c1ccccc1

InChI:

InChI=1/C16H19N3O2/c20-14(17-13-8-4-5-9-13)10-11-15-18-16(19-21-15)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2595 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.22917	SlogP: 2.72797	Reactive groups: 0

Topological Properties
Globularity: 0.0384051	Sterimol/B1: 3.06609	Sterimol/B2: 3.07511	Sterimol/B3: 3.79485
Sterimol/B4: 5.45492	Sterimol/L: 18.4604

Surface and Volume Properties
Accessible surface: 568.649	Positive charged surface: 367.07	Negative charged surface: 201.58	Volume: 281.5
Hydrophobic surface: 481.679	Hydrophilic surface: 86.97

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.