MMsINC Database Search


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MMsINC code: MMs00703069

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cccc(NC(=O)C(c3ccccc3)c3ccccc3)c1C)cccc2

InChI:

InChI=1/C28H22N2O2/c1-19-22(28-30-24-16-8-9-18-25(24)32-28)15-10-17-23(19)29-27(31)26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-18,26H,1H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.819 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -8.53494	SlogP: 6.57382	Reactive groups: 0

Topological Properties
Globularity: 0.0787949	Sterimol/B1: 3.7195	Sterimol/B2: 5.29843	Sterimol/B3: 5.36117
Sterimol/B4: 5.49395	Sterimol/L: 19.7581

Surface and Volume Properties
Accessible surface: 716.552	Positive charged surface: 397.729	Negative charged surface: 318.823	Volume: 412.375
Hydrophobic surface: 665.383	Hydrophilic surface: 51.169

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.