MMsINC Database Search


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MMsINC code: MMs00197917

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)c2c3c(nc(-c4ccccc4)c2C)cccc3)cc1

InChI:

InChI=1/C25H22N2O2/c1-3-29-20-15-13-19(14-16-20)26-25(28)23-17(2)24(18-9-5-4-6-10-18)27-22-12-8-7-11-21(22)23/h4-16H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.216 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.87665	SlogP: 5.86122	Reactive groups: 0

Topological Properties
Globularity: 0.0362248	Sterimol/B1: 2.51686	Sterimol/B2: 4.35215	Sterimol/B3: 4.61776
Sterimol/B4: 8.00484	Sterimol/L: 19.7338

Surface and Volume Properties
Accessible surface: 678.535	Positive charged surface: 393.775	Negative charged surface: 278.444	Volume: 379.625
Hydrophobic surface: 598.058	Hydrophilic surface: 80.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.