MMsINC Database Search


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MMsINC code: MMs01765053

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C21H22N2O3/c1-4-23(21(25)15-6-5-7-18(12-15)26-3)13-17-11-16-10-14(2)8-9-19(16)22-20(17)24/h5-12H,4,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.902 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.91077	SlogP: 3.50142	Reactive groups: 0

Topological Properties
Globularity: 0.0683387	Sterimol/B1: 2.36881	Sterimol/B2: 3.50569	Sterimol/B3: 4.3884
Sterimol/B4: 8.11653	Sterimol/L: 17.9459

Surface and Volume Properties
Accessible surface: 613.425	Positive charged surface: 400.709	Negative charged surface: 212.717	Volume: 342.625
Hydrophobic surface: 501.034	Hydrophilic surface: 112.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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.