MMsINC Database Search


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MMsINC code: MMs01168005

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-17-11-12-23-21(13-17)22(25(28)26-16-18-7-4-3-5-8-18)15-24(27-23)19-9-6-10-20(14-19)29-2/h3-15H,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.191 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.80693	SlogP: 5.41522	Reactive groups: 0

Topological Properties
Globularity: 0.0395568	Sterimol/B1: 2.25306	Sterimol/B2: 3.66764	Sterimol/B3: 3.70376
Sterimol/B4: 12.793	Sterimol/L: 16.682

Surface and Volume Properties
Accessible surface: 697.216	Positive charged surface: 417.248	Negative charged surface: 269.103	Volume: 382.75
Hydrophobic surface: 631.414	Hydrophilic surface: 65.802

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.