MMsINC Database Search


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MMsINC code: MMs01179169

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O1C(CCC1=O)C(=O)N(Cc1cc2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-20-11-10-19(26-20)21(25)23(17-7-2-1-3-8-17)14-15-12-16-6-4-5-9-18(16)22-13-15/h1-9,12-13,19H,10-11,14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.67 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.47812	SlogP: 3.74	Reactive groups: 0

Topological Properties
Globularity: 0.147088	Sterimol/B1: 2.27955	Sterimol/B2: 3.92026	Sterimol/B3: 5.20247
Sterimol/B4: 9.00592	Sterimol/L: 14.2677

Surface and Volume Properties
Accessible surface: 582.754	Positive charged surface: 341.558	Negative charged surface: 236.061	Volume: 329.375
Hydrophobic surface: 472.199	Hydrophilic surface: 110.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.