MMsINC Database Search


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MMsINC code: MMs02633323

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1ccc(-n2c(ccc2C)C)cc1

InChI:

InChI=1/C21H18N2O/c1-14-7-8-15(2)23(14)17-11-9-16(10-12-17)13-19-18-5-3-4-6-20(18)22-21(19)24/h3-13H,1-2H3,(H,22,24)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.025 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -4.78055	SlogP: 4.58684	Reactive groups: 0

Topological Properties
Globularity: 0.0412398	Sterimol/B1: 2.53924	Sterimol/B2: 2.81991	Sterimol/B3: 3.6589
Sterimol/B4: 7.48602	Sterimol/L: 15.3437

Surface and Volume Properties
Accessible surface: 550.857	Positive charged surface: 314.889	Negative charged surface: 235.968	Volume: 317
Hydrophobic surface: 463.484	Hydrophilic surface: 87.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.