MMsINC Database Search


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MMsINC code: MMs00859907

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccccc2C)cc1

InChI:

InChI=1/C21H22N2O3/c1-4-25-15-10-11-19-16(12-15)20(17(13-22-19)21(24)26-5-2)23-18-9-7-6-8-14(18)3/h6-13H,4-5H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.023 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.84074	SlogP: 4.86222	Reactive groups: 0

Topological Properties
Globularity: 0.0955269	Sterimol/B1: 3.53104	Sterimol/B2: 5.24243	Sterimol/B3: 5.75994
Sterimol/B4: 6.19844	Sterimol/L: 17.9874

Surface and Volume Properties
Accessible surface: 635.655	Positive charged surface: 436.651	Negative charged surface: 196.288	Volume: 348.375
Hydrophobic surface: 535.938	Hydrophilic surface: 99.717

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.