MMsINC Database Search


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MMsINC code: MMs02882503

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)CCCC

InChI:

InChI=1/C16H22N2O3/c1-2-3-8-15(19)17-14-7-5-4-6-13(14)16(20)18-9-11-21-12-10-18/h4-7H,2-3,8-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4146 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.15816	SlogP: 2.2877	Reactive groups: 0

Topological Properties
Globularity: 0.0598073	Sterimol/B1: 3.78366	Sterimol/B2: 3.79729	Sterimol/B3: 4.49692
Sterimol/B4: 6.94509	Sterimol/L: 15.3868

Surface and Volume Properties
Accessible surface: 554.079	Positive charged surface: 410.487	Negative charged surface: 143.592	Volume: 289.875
Hydrophobic surface: 462.691	Hydrophilic surface: 91.388

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.