MMsINC Database Search


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MMsINC code: MMs00865164

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(nc3c2cc(cc3)C)-c2ccccc2)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.644 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -7.19424	SlogP: 5.24912	Reactive groups: 0

Topological Properties
Globularity: 0.0132936	Sterimol/B1: 2.27236	Sterimol/B2: 2.7612	Sterimol/B3: 2.94321
Sterimol/B4: 12.0627	Sterimol/L: 19.6144

Surface and Volume Properties
Accessible surface: 688.567	Positive charged surface: 405.403	Negative charged surface: 273.848	Volume: 382.25
Hydrophobic surface: 603.94	Hydrophilic surface: 84.627

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.