MMsINC Database Search


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MMsINC code: MMs00647401

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C21H22N2O3/c1-4-25-16-10-11-19-17(12-16)20(18(13-22-19)21(24)26-5-2)23-15-8-6-14(3)7-9-15/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)=107.839 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.15419	SlogP: 4.86222	Reactive groups: 0

Topological Properties
Globularity: 0.0830669	Sterimol/B1: 3.48684	Sterimol/B2: 4.39873	Sterimol/B3: 5.17957
Sterimol/B4: 7.69025	Sterimol/L: 18.026

Surface and Volume Properties
Accessible surface: 646.945	Positive charged surface: 445.781	Negative charged surface: 197.892	Volume: 349.875
Hydrophobic surface: 534.141	Hydrophilic surface: 112.804

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.