MMsINC Database Search


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MMsINC code: MMs00096224

Type: Neutral
Formula: C₂₁H₁₄N₂O

SMILES:

Oc1ccc(cc1)-c1[nH]c2c3c(c4c(c2n1)cccc4)cccc3

InChI:

InChI=1/C21H14N2O/c24-14-11-9-13(10-12-14)21-22-19-17-7-3-1-5-15(17)16-6-2-4-8-18(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)=85.5944 kcal/mol

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

Topological Properties
Globularity: 0.00119985	Sterimol/B1: 2.097	Sterimol/B2: 2.21911	Sterimol/B3: 3.26895
Sterimol/B4: 8.87398	Sterimol/L: 15.5939

Surface and Volume Properties
Accessible surface: 544.778	Positive charged surface: 277.091	Negative charged surface: 245.545	Volume: 300.125
Hydrophobic surface: 471.513	Hydrophilic surface: 73.265

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.