MMsINC Database Search


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MMsINC code: MMs01720428

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O1CCN(CC1)c1nc2c(cc1\C=C\C(=O)c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C24H24N2O4/c1-28-22-10-8-18(16-23(22)29-2)21(27)9-7-19-15-17-5-3-4-6-20(17)25-24(19)26-11-13-30-14-12-26/h3-10,15-16H,11-14H2,1-2H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.355 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -5.18296	SlogP: 3.9847	Reactive groups: 1

Topological Properties
Globularity: 0.0340678	Sterimol/B1: 3.41723	Sterimol/B2: 3.95347	Sterimol/B3: 4.7624
Sterimol/B4: 8.1885	Sterimol/L: 17.2115

Surface and Volume Properties
Accessible surface: 701.768	Positive charged surface: 500.617	Negative charged surface: 194.955	Volume: 392.125
Hydrophobic surface: 616.077	Hydrophilic surface: 85.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.