MMsINC Database Search


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MMsINC code: MMs01350736

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O(Cc1ccc(cc1)C#N)C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H18N2O3/c24-14-17-6-8-18(9-7-17)16-28-22(26)15-25-23(27)21-12-10-20(11-13-21)19-4-2-1-3-5-19/h1-13H,15-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.984 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -6.48439	SlogP: 3.96488	Reactive groups: 1

Topological Properties
Globularity: 0.0158965	Sterimol/B1: 3.46876	Sterimol/B2: 3.62921	Sterimol/B3: 3.63103
Sterimol/B4: 5.642	Sterimol/L: 24.6192

Surface and Volume Properties
Accessible surface: 684.33	Positive charged surface: 350.491	Negative charged surface: 322.768	Volume: 363.125
Hydrophobic surface: 511.989	Hydrophilic surface: 172.341

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.