MMsINC Database Search


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MMsINC code: MMs00718151

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)CC)CC

InChI:

InChI=1/C20H22N2O4/c1-3-16(20(25)26-4-2)21-19(24)15-12-8-9-13-17(15)22-18(23)14-10-6-5-7-11-14/h5-13,16H,3-4H2,1-2H3,(H,21,24)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8342 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.76536	SlogP: 3.0104	Reactive groups: 0

Topological Properties
Globularity: 0.0574114	Sterimol/B1: 2.49029	Sterimol/B2: 4.52297	Sterimol/B3: 4.99616
Sterimol/B4: 8.2483	Sterimol/L: 18.0207

Surface and Volume Properties
Accessible surface: 641.512	Positive charged surface: 396.218	Negative charged surface: 245.294	Volume: 343.5
Hydrophobic surface: 520.833	Hydrophilic surface: 120.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.