MMsINC Database Search


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MMsINC code: MMs00119449

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

OC(Cn1cc(c2c1cccc2)C=O)Cn1cc(c2c1cccc2)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6809 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -3.35672	SlogP: 3.8149	Reactive groups: 1

Topological Properties
Globularity: 0.0900642	Sterimol/B1: 2.12407	Sterimol/B2: 3.88306	Sterimol/B3: 4.93833
Sterimol/B4: 7.44027	Sterimol/L: 14.9568

Surface and Volume Properties
Accessible surface: 593.719	Positive charged surface: 326.106	Negative charged surface: 256.119	Volume: 334.875
Hydrophobic surface: 424.863	Hydrophilic surface: 168.856

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.