MMsINC Database Search


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MMsINC code: MMs03402126

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)N\N=C\C=C(\CCC=C(C)C)/C)cccc2

InChI:

InChI=1/C21H24N2O2/c1-15(2)7-6-8-16(3)11-12-22-23-21(25)19-13-17-9-4-5-10-18(17)14-20(19)24/h4-5,7,9-14,24H,6,8H2,1-3H3,(H,23,25)/b16-11-,22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.158 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -6.29707	SlogP: 4.9537	Reactive groups: 0

Topological Properties
Globularity: 0.0401734	Sterimol/B1: 2.23169	Sterimol/B2: 3.90923	Sterimol/B3: 4.86365
Sterimol/B4: 7.51146	Sterimol/L: 16.6667

Surface and Volume Properties
Accessible surface: 660.773	Positive charged surface: 389.424	Negative charged surface: 260.51	Volume: 349.5
Hydrophobic surface: 534.058	Hydrophilic surface: 126.715

Pharmacophoric Properties
Hydrogen bond donors: 2	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.