MMsINC Database Search


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MMsINC code: MMs00318719

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(nc1)N1CC(CCC1)C

InChI:

InChI=1/C16H23N3O2/c1-13-3-2-6-19(12-13)15-5-4-14(11-17-15)16(20)18-7-9-21-10-8-18/h4-5,11,13H,2-3,6-10,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.922 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -1.65295	SlogP: 1.7903	Reactive groups: 0

Topological Properties
Globularity: 0.0780786	Sterimol/B1: 2.0942	Sterimol/B2: 3.09184	Sterimol/B3: 4.34532
Sterimol/B4: 6.45825	Sterimol/L: 16.0888

Surface and Volume Properties
Accessible surface: 539.898	Positive charged surface: 428.627	Negative charged surface: 111.27	Volume: 290
Hydrophobic surface: 452.516	Hydrophilic surface: 87.382

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.