MMsINC Database Search


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MMsINC code: MMs02196122

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O=C(Nc1c2c(ccc1)c(NC(=O)c1cc(ccc1)C)ccc2)c1cc(ccc1)C

InChI:

InChI=1/C26H22N2O2/c1-17-7-3-9-19(15-17)25(29)27-23-13-5-12-22-21(23)11-6-14-24(22)28-26(30)20-10-4-8-18(2)16-20/h3-16H,1-2H3,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.35 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -8.15058	SlogP: 5.96124	Reactive groups: 0

Topological Properties
Globularity: 0.00978798	Sterimol/B1: 2.16282	Sterimol/B2: 3.71632	Sterimol/B3: 4.01843
Sterimol/B4: 5.82465	Sterimol/L: 22.5969

Surface and Volume Properties
Accessible surface: 686.428	Positive charged surface: 366.979	Negative charged surface: 310.23	Volume: 391.75
Hydrophobic surface: 624.481	Hydrophilic surface: 61.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.