MMsINC Database Search


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MMsINC code: MMs01688427

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC)c1ccccc1C(=O)NCC(=O)NCCCc1ccccc1

InChI:

InChI=1/C20H24N2O3/c1-2-25-18-13-7-6-12-17(18)20(24)22-15-19(23)21-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,2,8,11,14-15H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8175 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.11231	SlogP: 2.56407	Reactive groups: 0

Topological Properties
Globularity: 0.0202392	Sterimol/B1: 1.969	Sterimol/B2: 3.61633	Sterimol/B3: 3.61839
Sterimol/B4: 8.77157	Sterimol/L: 20.7719

Surface and Volume Properties
Accessible surface: 672.126	Positive charged surface: 438.883	Negative charged surface: 233.243	Volume: 346.5
Hydrophobic surface: 557.61	Hydrophilic surface: 114.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.