MMsINC Database Search


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MMsINC code: MMs00536566

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C25H21NO2/c1-18-9-15-22(16-10-18)28-17-19-11-13-21(14-12-19)25(27)26-24-8-4-6-20-5-2-3-7-23(20)24/h2-16H,17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.773 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -7.52495	SlogP: 6.24592	Reactive groups: 0

Topological Properties
Globularity: 0.0216584	Sterimol/B1: 3.31485	Sterimol/B2: 3.37313	Sterimol/B3: 4.45064
Sterimol/B4: 5.40757	Sterimol/L: 21.4487

Surface and Volume Properties
Accessible surface: 671.862	Positive charged surface: 362.401	Negative charged surface: 298.42	Volume: 371.25
Hydrophobic surface: 630.103	Hydrophilic surface: 41.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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.