MMsINC Database Search


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MMsINC code: MMs01984680

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C1NC(=O)NC(C)=C1C(OCC)=O

InChI:

InChI=1/C21H22N2O4/c1-3-26-20(24)18-14(2)22-21(25)23-19(18)16-10-7-11-17(12-16)27-13-15-8-5-4-6-9-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.14 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.66305	SlogP: 3.8185	Reactive groups: 0

Topological Properties
Globularity: 0.0723153	Sterimol/B1: 2.40084	Sterimol/B2: 2.9749	Sterimol/B3: 4.37046
Sterimol/B4: 7.71201	Sterimol/L: 17.253

Surface and Volume Properties
Accessible surface: 620.191	Positive charged surface: 381.699	Negative charged surface: 238.492	Volume: 353.75
Hydrophobic surface: 478.622	Hydrophilic surface: 141.569

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.