MMsINC Database Search


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MMsINC code: MMs00682391

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C(=O)c1cc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2)ccc1)CC

InChI:

InChI=1/C25H20N2O3/c1-2-30-25(29)18-11-8-12-19(15-18)26-24(28)21-16-23(17-9-4-3-5-10-17)27-22-14-7-6-13-20(21)22/h3-16H,2H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.498 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -7.04753	SlogP: 5.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0309593	Sterimol/B1: 2.77912	Sterimol/B2: 4.53015	Sterimol/B3: 5.79516
Sterimol/B4: 7.21711	Sterimol/L: 20.433

Surface and Volume Properties
Accessible surface: 699.987	Positive charged surface: 394.281	Negative charged surface: 294.178	Volume: 382.875
Hydrophobic surface: 589.156	Hydrophilic surface: 110.831

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.