MMsINC Database Search


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MMsINC code: MMs00402408

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O(C)c1cc2ncc(NC(=O)N3CCCCC3)c(O)c2cc1

InChI:

InChI=1/C16H19N3O3/c1-22-11-5-6-12-13(9-11)17-10-14(15(12)20)18-16(21)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5076 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.35332	SlogP: 2.9668	Reactive groups: 0

Topological Properties
Globularity: 0.0204051	Sterimol/B1: 2.94059	Sterimol/B2: 3.42067	Sterimol/B3: 3.93053
Sterimol/B4: 4.0339	Sterimol/L: 18.0869

Surface and Volume Properties
Accessible surface: 536.636	Positive charged surface: 406.348	Negative charged surface: 124.881	Volume: 282.625
Hydrophobic surface: 437.046	Hydrophilic surface: 99.59

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