MMsINC Database Search


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MMsINC code: MMs00737689

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

Oc1c(cccc1\C=N\N=C1c2c(Cc3c1cccc3)cccc2)CC=C

InChI:

InChI=1/C24H20N2O/c1-2-8-17-11-7-12-20(24(17)27)16-25-26-23-21-13-5-3-9-18(21)15-19-10-4-6-14-22(19)23/h2-7,9-14,16,27H,1,8,15H2/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.374 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -6.82669	SlogP: 4.89634	Reactive groups: 0

Topological Properties
Globularity: 0.0279337	Sterimol/B1: 2.4099	Sterimol/B2: 3.65144	Sterimol/B3: 3.79728
Sterimol/B4: 7.76467	Sterimol/L: 17.1123

Surface and Volume Properties
Accessible surface: 605.528	Positive charged surface: 370.285	Negative charged surface: 235.242	Volume: 358.625
Hydrophobic surface: 513.597	Hydrophilic surface: 91.931

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.