MMsINC Database Search


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MMsINC code: MMs01580115

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C(C(=O)Nc1cc(ccc1C)C)c1ccccc1)C(=O)c1ncccc1

InChI:

InChI=1/C22H20N2O3/c1-15-11-12-16(2)19(14-15)24-21(25)20(17-8-4-3-5-9-17)27-22(26)18-10-6-7-13-23-18/h3-14,20H,1-2H3,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.716 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.06011	SlogP: 4.33074	Reactive groups: 0

Topological Properties
Globularity: 0.0791917	Sterimol/B1: 1.969	Sterimol/B2: 3.94992	Sterimol/B3: 4.07264
Sterimol/B4: 10.8049	Sterimol/L: 16.5946

Surface and Volume Properties
Accessible surface: 646.62	Positive charged surface: 384.439	Negative charged surface: 262.181	Volume: 353.625
Hydrophobic surface: 575.033	Hydrophilic surface: 71.587

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.