MMsINC Database Search


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MMsINC code: MMs01085536

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NCCCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H18N2O2/c1-3-4-9-14-13(17)11-5-7-12(8-6-11)15-10(2)16/h5-8H,3-4,9H2,1-2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1844 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.78466	SlogP: 2.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0140195	Sterimol/B1: 2.51399	Sterimol/B2: 2.63287	Sterimol/B3: 2.72122
Sterimol/B4: 5.12879	Sterimol/L: 18.0581

Surface and Volume Properties
Accessible surface: 503.684	Positive charged surface: 331.464	Negative charged surface: 172.22	Volume: 241.25
Hydrophobic surface: 383.426	Hydrophilic surface: 120.258

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.