MMsINC Database Search


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MMsINC code: MMs03158166

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NCCCCC)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C16H24N2O2/c1-3-5-6-12-17-16(20)13-8-10-14(11-9-13)18-15(19)7-4-2/h8-11H,3-7,12H2,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9184 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -4.01687	SlogP: 3.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0131049	Sterimol/B1: 2.84654	Sterimol/B2: 2.97519	Sterimol/B3: 3.41395
Sterimol/B4: 4.48675	Sterimol/L: 21.6834

Surface and Volume Properties
Accessible surface: 593.229	Positive charged surface: 420.076	Negative charged surface: 173.153	Volume: 292.875
Hydrophobic surface: 464.167	Hydrophilic surface: 129.062

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.