MMsINC Database Search


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MMsINC code: MMs01703582

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C(C(=O)N(C)C)c1ccccc1)C(=O)/C(/NC(=O)C)=C\c1ccccc1

InChI:

InChI=1/C21H22N2O4/c1-15(24)22-18(14-16-10-6-4-7-11-16)21(26)27-19(20(25)23(2)3)17-12-8-5-9-13-17/h4-14,19H,1-3H3,(H,22,24)/b18-14-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.539 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.35239	SlogP: 2.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0761024	Sterimol/B1: 2.45749	Sterimol/B2: 3.15768	Sterimol/B3: 4.86149
Sterimol/B4: 8.46514	Sterimol/L: 16.1492

Surface and Volume Properties
Accessible surface: 632.487	Positive charged surface: 393.855	Negative charged surface: 238.632	Volume: 355.875
Hydrophobic surface: 550.823	Hydrophilic surface: 81.664

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.