MMsINC Database Search


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MMsINC code: MMs01047204

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)N2C1CCC2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C16H19N3O3/c20-14(17-9-12-5-2-1-3-6-12)10-18-11-15(21)19-8-4-7-13(19)16(18)22/h1-3,5-6,13H,4,7-11H2,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0333 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.36539	SlogP: 0.4024	Reactive groups: 0

Topological Properties
Globularity: 0.0335062	Sterimol/B1: 2.36226	Sterimol/B2: 3.78019	Sterimol/B3: 3.82537
Sterimol/B4: 4.90009	Sterimol/L: 17.5804

Surface and Volume Properties
Accessible surface: 557.617	Positive charged surface: 376.381	Negative charged surface: 181.236	Volume: 287.375
Hydrophobic surface: 429.129	Hydrophilic surface: 128.488

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.