MMsINC Database Search


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MMsINC code: MMs00736160

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1ccc(cc1)CNC(=O)C(c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C28H22N2O2/c31-27(26(21-9-3-1-4-10-21)22-11-5-2-6-12-22)29-19-20-15-17-23(18-16-20)28-30-24-13-7-8-14-25(24)32-28/h1-18,26H,19H2,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.064 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -8.31851	SlogP: 6.2095	Reactive groups: 0

Topological Properties
Globularity: 0.0562968	Sterimol/B1: 3.24997	Sterimol/B2: 3.73233	Sterimol/B3: 4.14041
Sterimol/B4: 7.63625	Sterimol/L: 21.9571

Surface and Volume Properties
Accessible surface: 741.284	Positive charged surface: 419.78	Negative charged surface: 321.504	Volume: 416.625
Hydrophobic surface: 664.329	Hydrophilic surface: 76.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.