MMsINC Database Search


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MMsINC code: MMs02361986

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CC1=CN(Cc2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C25H22N2O3/c28-24-22(17-27(25(29)26-24)16-19-8-3-1-4-9-19)14-21-12-7-13-23(15-21)30-18-20-10-5-2-6-11-20/h1-13,15,17H,14,16,18H2,(H,26,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4858 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.7322	SlogP: 4.97677	Reactive groups: 0

Topological Properties
Globularity: 0.0752119	Sterimol/B1: 2.99165	Sterimol/B2: 3.13502	Sterimol/B3: 5.37941
Sterimol/B4: 8.54105	Sterimol/L: 18.5192

Surface and Volume Properties
Accessible surface: 697.786	Positive charged surface: 404.714	Negative charged surface: 293.072	Volume: 389.5
Hydrophobic surface: 582.642	Hydrophilic surface: 115.144

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.