MMsINC Database Search


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MMsINC code: MMs01179276

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

o1c2c(cc1CN(C(=O)c1ncccc1)Cc1ccc(cc1)-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.234 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -7.88023	SlogP: 6.8702	Reactive groups: 0

Topological Properties
Globularity: 0.0582283	Sterimol/B1: 3.34694	Sterimol/B2: 4.60414	Sterimol/B3: 5.41789
Sterimol/B4: 7.35662	Sterimol/L: 20.5859

Surface and Volume Properties
Accessible surface: 705.81	Positive charged surface: 379.375	Negative charged surface: 309.896	Volume: 414.75
Hydrophobic surface: 659.854	Hydrophilic surface: 45.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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.