MMsINC Database Search


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MMsINC code: MMs00984301

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(NC(=O)C(n2cccc2)Cc2ccccc2)cc(OC)c1

InChI:

InChI=1/C21H22N2O3/c1-25-18-13-17(14-19(15-18)26-2)22-21(24)20(23-10-6-7-11-23)12-16-8-4-3-5-9-16/h3-11,13-15,20H,12H2,1-2H3,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6801 kcal/mol

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

Topological Properties
Globularity: 0.0440592	Sterimol/B1: 2.52198	Sterimol/B2: 3.0752	Sterimol/B3: 3.97159
Sterimol/B4: 8.14907	Sterimol/L: 17.7231

Surface and Volume Properties
Accessible surface: 632.506	Positive charged surface: 426.186	Negative charged surface: 206.32	Volume: 347.75
Hydrophobic surface: 571.375	Hydrophilic surface: 61.131

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.