MMsINC Database Search


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MMsINC code: MMs00706630

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)C(c3ccccc3)c3ccccc3)c(cc1)C)cccc2

InChI:

InChI=1/C28H22N2O2/c1-19-16-17-22(28-30-23-14-8-9-15-25(23)32-28)18-24(19)29-27(31)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/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)=132.425 kcal/mol

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

Topological Properties
Globularity: 0.155616	Sterimol/B1: 2.25722	Sterimol/B2: 3.57161	Sterimol/B3: 6.98617
Sterimol/B4: 11.2078	Sterimol/L: 17.4935

Surface and Volume Properties
Accessible surface: 720.422	Positive charged surface: 410.813	Negative charged surface: 309.609	Volume: 413.875
Hydrophobic surface: 662.955	Hydrophilic surface: 57.467

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.