MMsINC Database Search


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MMsINC code: MMs03192937

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1ccc(NC(=O)CC)cc1)cccc2

InChI:

InChI=1/C21H20N2O3/c1-3-20(24)22-16-8-10-17(11-9-16)23-21(25)18-12-14-6-4-5-7-15(14)13-19(18)26-2/h4-13H,3H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.117 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.69435	SlogP: 4.4492	Reactive groups: 0

Topological Properties
Globularity: 0.0200219	Sterimol/B1: 2.43042	Sterimol/B2: 4.23113	Sterimol/B3: 5.39896
Sterimol/B4: 5.45126	Sterimol/L: 20.5661

Surface and Volume Properties
Accessible surface: 631.033	Positive charged surface: 409.484	Negative charged surface: 211.802	Volume: 339.875
Hydrophobic surface: 529.121	Hydrophilic surface: 101.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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.