MMsINC Database Search


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MMsINC code: MMs02948282

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H21NO2/c27-22-16-15-19-11-7-8-14-21(19)24(22)25(20-12-5-2-6-13-20)26-23(28)17-18-9-3-1-4-10-18/h1-16,25,27H,17H2,(H,26,28)/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.829 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -6.64421	SlogP: 5.08917	Reactive groups: 0

Topological Properties
Globularity: 0.184827	Sterimol/B1: 3.54991	Sterimol/B2: 3.87755	Sterimol/B3: 5.66136
Sterimol/B4: 8.05613	Sterimol/L: 16.3367

Surface and Volume Properties
Accessible surface: 634.589	Positive charged surface: 351.814	Negative charged surface: 273.998	Volume: 366.375
Hydrophobic surface: 585.568	Hydrophilic surface: 49.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.