MMsINC Database Search


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MMsINC code: MMs00520898

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O1CCCC1C(=O)N1CCN(CC1)c1oc2c(n1)cccc2

InChI:

InChI=1/C16H19N3O3/c20-15(14-6-3-11-21-14)18-7-9-19(10-8-18)16-17-12-4-1-2-5-13(12)22-16/h1-2,4-5,14H,3,6-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.574 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.45448	SlogP: 1.6554	Reactive groups: 0

Topological Properties
Globularity: 0.0419672	Sterimol/B1: 2.96576	Sterimol/B2: 3.07883	Sterimol/B3: 3.69937
Sterimol/B4: 5.54237	Sterimol/L: 17.5176

Surface and Volume Properties
Accessible surface: 541.539	Positive charged surface: 390.716	Negative charged surface: 150.823	Volume: 283.375
Hydrophobic surface: 444.73	Hydrophilic surface: 96.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.