MMsINC Database Search


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MMsINC code: MMs00106109

Type: Neutral
Formula: C₂₁H₁₄N₂O

SMILES:

Oc1cc(ccc1)-c1[nH]c2c3c(c4c(c2n1)cccc4)cccc3

InChI:

InChI=1/C21H14N2O/c24-14-7-5-6-13(12-14)21-22-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20(19)23-21/h1-12,24H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9101 kcal/mol

Physical Properties
Molecular Weight: 310.356 g/mol	logS: -7.88405	SlogP: 5.2419	Reactive groups: 0

Topological Properties
Globularity: 0.00124789	Sterimol/B1: 2.097	Sterimol/B2: 2.2326	Sterimol/B3: 3.32697
Sterimol/B4: 8.79716	Sterimol/L: 15.1788

Surface and Volume Properties
Accessible surface: 546.363	Positive charged surface: 276.549	Negative charged surface: 247.671	Volume: 298.625
Hydrophobic surface: 472.2	Hydrophilic surface: 74.163

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

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Ions/Tautomers related molecules: no related molecules available.