MMsINC Database Search


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MMsINC code: MMs00874752

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccc(cc1)C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.676 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.56207	SlogP: 5.3512	Reactive groups: 0

Topological Properties
Globularity: 0.0324745	Sterimol/B1: 3.08036	Sterimol/B2: 4.12894	Sterimol/B3: 5.39871
Sterimol/B4: 8.6888	Sterimol/L: 20.2714

Surface and Volume Properties
Accessible surface: 704.1	Positive charged surface: 376.867	Negative charged surface: 327.233	Volume: 386.875
Hydrophobic surface: 601.421	Hydrophilic surface: 102.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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.