MMsINC Database Search


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MMsINC code: MMs03000539

Type: Neutral
Formula: C₂₄H₁₈N₂O₃

SMILES:

O(c1ccc(cc1)C(OC)=O)c1nc(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H18N2O3/c1-28-24(27)19-12-14-20(15-13-19)29-22-16-21(17-8-4-2-5-9-17)25-23(26-22)18-10-6-3-7-11-18/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8707 kcal/mol

Physical Properties
Molecular Weight: 382.419 g/mol	logS: -7.84428	SlogP: 5.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0293467	Sterimol/B1: 3.00103	Sterimol/B2: 4.24578	Sterimol/B3: 4.4033
Sterimol/B4: 8.03562	Sterimol/L: 19.5693

Surface and Volume Properties
Accessible surface: 657.271	Positive charged surface: 377.48	Negative charged surface: 269.183	Volume: 370.625
Hydrophobic surface: 591.751	Hydrophilic surface: 65.52

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.