MMsINC Database Search


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MMsINC code: MMs02623349

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1ccc(cc1)-c1ccccc1)cc(NC(=O)c1ccc(cc1C)C)cc2

InChI:

InChI=1/C28H22N2O2/c1-18-8-14-24(19(2)16-18)27(31)29-23-13-15-26-25(17-23)30-28(32-26)22-11-9-21(10-12-22)20-6-4-3-5-7-20/h3-17H,1-2H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.159 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -10.0448	SlogP: 7.03094	Reactive groups: 0

Topological Properties
Globularity: 0.00823254	Sterimol/B1: 2.50058	Sterimol/B2: 3.51224	Sterimol/B3: 3.73546
Sterimol/B4: 6.75825	Sterimol/L: 24.5859

Surface and Volume Properties
Accessible surface: 726.742	Positive charged surface: 401.091	Negative charged surface: 315.963	Volume: 413.875
Hydrophobic surface: 662.329	Hydrophilic surface: 64.413

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.