MMsINC Database Search


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MMsINC code: MMs01570339

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccccc1)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C20H22N2O4/c23-18(21-13-7-10-16-8-3-1-4-9-16)15-26-19(24)14-22-20(25)17-11-5-2-6-12-17/h1-6,8-9,11-12H,7,10,13-15H2,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5607 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.14289	SlogP: 1.70857	Reactive groups: 1

Topological Properties
Globularity: 0.0154211	Sterimol/B1: 3.15304	Sterimol/B2: 3.61716	Sterimol/B3: 3.61861
Sterimol/B4: 5.43589	Sterimol/L: 24.0067

Surface and Volume Properties
Accessible surface: 686.937	Positive charged surface: 421.777	Negative charged surface: 265.16	Volume: 350
Hydrophobic surface: 540.794	Hydrophilic surface: 146.143

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.