MMsINC Database Search


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MMsINC code: MMs02870415

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C)Cc1ccccc1

InChI:

InChI=1/C25H21NO2/c1-17-12-13-20(14-18(17)2)24-15-22(21-10-6-7-11-23(21)26-24)25(27)28-16-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.737 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -7.46607	SlogP: 6.14204	Reactive groups: 0

Topological Properties
Globularity: 0.0381001	Sterimol/B1: 2.28755	Sterimol/B2: 3.66513	Sterimol/B3: 3.69343
Sterimol/B4: 11.9751	Sterimol/L: 15.7327

Surface and Volume Properties
Accessible surface: 665.648	Positive charged surface: 369.193	Negative charged surface: 286.413	Volume: 372.875
Hydrophobic surface: 615.17	Hydrophilic surface: 50.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.