MMsINC Database Search


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MMsINC code: MMs03501156

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

OC(=O)C1CCCN(C1)C(CCCC)c1ccncc1

InChI:

InChI=1/C16H24N2O2/c1-2-3-6-15(13-7-9-17-10-8-13)18-11-4-5-14(12-18)16(19)20/h7-10,14-15H,2-6,11-12H2,1H3,(H,19,20)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6621 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -1.86231	SlogP: 3.205	Reactive groups: 0

Topological Properties
Globularity: 0.0990395	Sterimol/B1: 3.22222	Sterimol/B2: 3.94798	Sterimol/B3: 4.07062
Sterimol/B4: 6.8298	Sterimol/L: 15.2445

Surface and Volume Properties
Accessible surface: 529.439	Positive charged surface: 410.862	Negative charged surface: 118.578	Volume: 286.75
Hydrophobic surface: 400.294	Hydrophilic surface: 129.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.