MMsINC Database Search


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MMsINC code: MMs02696340

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CC)c1ccc2c(cccc2)c1\C=N\NC(=O)Cc1ccc(cc1)C

InChI:

InChI=1/C22H22N2O2/c1-3-26-21-13-12-18-6-4-5-7-19(18)20(21)15-23-24-22(25)14-17-10-8-16(2)9-11-17/h4-13,15H,3,14H2,1-2H3,(H,24,25)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.947 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -6.32901	SlogP: 4.23969	Reactive groups: 0

Topological Properties
Globularity: 0.0278659	Sterimol/B1: 2.56726	Sterimol/B2: 3.61445	Sterimol/B3: 3.62325
Sterimol/B4: 8.36188	Sterimol/L: 19.6788

Surface and Volume Properties
Accessible surface: 644.102	Positive charged surface: 409.42	Negative charged surface: 223.611	Volume: 350
Hydrophobic surface: 566.527	Hydrophilic surface: 77.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.