MMsINC Database Search


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MMsINC code: MMs02424341

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1NCCCCCCCCNC(=O)c2cc1ccc2

InChI:

InChI=1/C16H22N2O2/c19-15-13-8-7-9-14(12-13)16(20)18-11-6-4-2-1-3-5-10-17-15/h7-9,12H,1-6,10-11H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.452 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.6635	SlogP: 2.5004	Reactive groups: 0

Topological Properties
Globularity: 0.0670076	Sterimol/B1: 2.90407	Sterimol/B2: 2.91675	Sterimol/B3: 5.30693
Sterimol/B4: 6.13754	Sterimol/L: 12.5515

Surface and Volume Properties
Accessible surface: 485.565	Positive charged surface: 339.767	Negative charged surface: 145.799	Volume: 278.5
Hydrophobic surface: 402.905	Hydrophilic surface: 82.66

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