MMsINC Database Search


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MMsINC code: MMs02713835

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

Oc1ccc(cc1C(CC(=O)NCc1cccnc1)c1ccccc1)C

InChI:

InChI=1/C22H22N2O2/c1-16-9-10-21(25)20(12-16)19(18-7-3-2-4-8-18)13-22(26)24-15-17-6-5-11-23-14-17/h2-12,14,19,25H,13,15H2,1H3,(H,24,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1956 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -3.73859	SlogP: 4.20042	Reactive groups: 0

Topological Properties
Globularity: 0.171103	Sterimol/B1: 2.47871	Sterimol/B2: 2.72459	Sterimol/B3: 6.66818
Sterimol/B4: 8.56281	Sterimol/L: 16.3787

Surface and Volume Properties
Accessible surface: 634.474	Positive charged surface: 415.795	Negative charged surface: 218.679	Volume: 352.375
Hydrophobic surface: 545.611	Hydrophilic surface: 88.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.