MMsINC Database Search


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MMsINC code: MMs00804006

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C17H24N2O3/c1-3-6-13(2)16(20)18-15-8-5-4-7-14(15)17(21)19-9-11-22-12-10-19/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7592 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.35993	SlogP: 2.5337	Reactive groups: 0

Topological Properties
Globularity: 0.0725278	Sterimol/B1: 3.54444	Sterimol/B2: 4.0784	Sterimol/B3: 4.74592
Sterimol/B4: 6.74707	Sterimol/L: 15.3496

Surface and Volume Properties
Accessible surface: 568.35	Positive charged surface: 411.802	Negative charged surface: 156.548	Volume: 306.75
Hydrophobic surface: 463.622	Hydrophilic surface: 104.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.