MMsINC Database Search


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MMsINC code: MMs00178064

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O1N=C(CC1C(=O)N1CCC(CC1)C(=O)N)c1ccccc1O

InChI:

InChI=1/C16H19N3O4/c17-15(21)10-5-7-19(8-6-10)16(22)14-9-12(18-23-14)11-3-1-2-4-13(11)20/h1-4,10,14,20H,5-9H2,(H2,17,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7101 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.24015	SlogP: 0.6091	Reactive groups: 0

Topological Properties
Globularity: 0.0536795	Sterimol/B1: 2.64354	Sterimol/B2: 3.31524	Sterimol/B3: 3.76065
Sterimol/B4: 7.29861	Sterimol/L: 14.9685

Surface and Volume Properties
Accessible surface: 545.077	Positive charged surface: 350.491	Negative charged surface: 194.587	Volume: 289.125
Hydrophobic surface: 326.866	Hydrophilic surface: 218.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.