MMsINC Database Search


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MMsINC code: MMs01265025

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C(C(=O)Nc1cc(cc(c1)C)C)c1ccccc1)C(=O)c1ccncc1

InChI:

InChI=1/C22H20N2O3/c1-15-12-16(2)14-19(13-15)24-21(25)20(17-6-4-3-5-7-17)27-22(26)18-8-10-23-11-9-18/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)=99.4976 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.22064	SlogP: 4.33074	Reactive groups: 0

Topological Properties
Globularity: 0.0720295	Sterimol/B1: 3.76668	Sterimol/B2: 4.04322	Sterimol/B3: 6.09337
Sterimol/B4: 6.4647	Sterimol/L: 17.4582

Surface and Volume Properties
Accessible surface: 651.228	Positive charged surface: 404.151	Negative charged surface: 247.077	Volume: 354
Hydrophobic surface: 577.025	Hydrophilic surface: 74.203

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.