MMsINC Database Search


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MMsINC code: MMs01619062

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N(CC)CC)C1CCCC1

InChI:

InChI=1/C17H24N2O2/c1-3-19(4-2)17(21)14-9-11-15(12-10-14)18-16(20)13-7-5-6-8-13/h9-13H,3-8H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1939 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.62083	SlogP: 3.2973	Reactive groups: 0

Topological Properties
Globularity: 0.0485596	Sterimol/B1: 2.31294	Sterimol/B2: 4.00565	Sterimol/B3: 4.56451
Sterimol/B4: 5.10676	Sterimol/L: 17.1696

Surface and Volume Properties
Accessible surface: 553.982	Positive charged surface: 392.318	Negative charged surface: 161.665	Volume: 300.375
Hydrophobic surface: 450.65	Hydrophilic surface: 103.332

Pharmacophoric Properties
Hydrogen bond donors: 1	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.