MMsINC Database Search


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MMsINC code: MMs00984266

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(NC(=O)C(n2cccc2)Cc2ccccc2)ccc1OC

InChI:

InChI=1/C21H22N2O3/c1-25-19-11-10-17(15-20(19)26-2)22-21(24)18(23-12-6-7-13-23)14-16-8-4-3-5-9-16/h3-13,15,18H,14H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.277 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.64867	SlogP: 4.02327	Reactive groups: 0

Topological Properties
Globularity: 0.0538173	Sterimol/B1: 2.12719	Sterimol/B2: 3.07318	Sterimol/B3: 3.91877
Sterimol/B4: 7.67063	Sterimol/L: 18.2369

Surface and Volume Properties
Accessible surface: 631.469	Positive charged surface: 432.422	Negative charged surface: 199.048	Volume: 351.625
Hydrophobic surface: 571.766	Hydrophilic surface: 59.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.