MMsINC Database Search


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MMsINC code: MMs00729687

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O=C1N(CCCCCC(=O)Nc2ccccc2)C(=O)CC1

InChI:

InChI=1/C16H20N2O3/c19-14(17-13-7-3-1-4-8-13)9-5-2-6-12-18-15(20)10-11-16(18)21/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7823 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.44077	SlogP: 2.3345	Reactive groups: 0

Topological Properties
Globularity: 0.0319669	Sterimol/B1: 3.14388	Sterimol/B2: 3.53767	Sterimol/B3: 4.16431
Sterimol/B4: 4.86433	Sterimol/L: 18.6632

Surface and Volume Properties
Accessible surface: 566.384	Positive charged surface: 368.833	Negative charged surface: 197.551	Volume: 283.75
Hydrophobic surface: 443.55	Hydrophilic surface: 122.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.