MMsINC Database Search


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MMsINC code: MMs00579790

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCN1C=CC(=O)N(C(C)c2ccccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3/c1-16-8-10-19(11-9-16)26-15-14-22-13-12-20(24)23(21(22)25)17(2)18-6-4-3-5-7-18/h3-13,17H,14-15H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3436 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.61482	SlogP: 4.00842	Reactive groups: 0

Topological Properties
Globularity: 0.117373	Sterimol/B1: 3.04355	Sterimol/B2: 4.54949	Sterimol/B3: 4.88233
Sterimol/B4: 6.56516	Sterimol/L: 15.0414

Surface and Volume Properties
Accessible surface: 578.411	Positive charged surface: 370.897	Negative charged surface: 207.514	Volume: 344.125
Hydrophobic surface: 519.125	Hydrophilic surface: 59.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.