MMsINC Database Search


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MMsINC code: MMs00650958

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.819 kcal/mol

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

Topological Properties
Globularity: 0.0391543	Sterimol/B1: 3.11722	Sterimol/B2: 3.96702	Sterimol/B3: 4.61753
Sterimol/B4: 9.35918	Sterimol/L: 17.3803

Surface and Volume Properties
Accessible surface: 683.12	Positive charged surface: 405.359	Negative charged surface: 267.59	Volume: 382.625
Hydrophobic surface: 616.32	Hydrophilic surface: 66.8

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.