MMsINC Database Search


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MMsINC code: MMs00245427

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCO

InChI:

InChI=1/C21H22N2O4/c1-14-6-7-19-16(10-14)11-17(20(25)22-19)13-23(8-9-24)21(26)15-4-3-5-18(12-15)27-2/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.703 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.38102	SlogP: 2.47382	Reactive groups: 0

Topological Properties
Globularity: 0.140654	Sterimol/B1: 2.79072	Sterimol/B2: 3.60302	Sterimol/B3: 5.45579
Sterimol/B4: 7.46044	Sterimol/L: 16.4925

Surface and Volume Properties
Accessible surface: 624.01	Positive charged surface: 433.989	Negative charged surface: 190.021	Volume: 352.75
Hydrophobic surface: 495.401	Hydrophilic surface: 128.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.