MMsINC Database Search


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MMsINC code: MMs02225928

Type: Neutral
Formula: C₂₄H₂₄N₂O₄+2

SMILES:

O(C)c1cc2c-3[n+](CC[n+]4c-3c3cc(OC)c(OC)cc3cc4)ccc2cc1OC

InChI:

InChI=1/C24H24N2O4/c1-27-19-11-15-5-7-25-9-10-26-8-6-16-12-20(28-2)22(30-4)14-18(16)24(26)23(25)17(15)13-21(19)29-3/h5-8,11-14H,9-10H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=245.235 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -5.07794	SlogP: 3.8158	Reactive groups: 0

Topological Properties
Globularity: 0.134147	Sterimol/B1: 2.58768	Sterimol/B2: 3.97441	Sterimol/B3: 4.60553
Sterimol/B4: 9.17759	Sterimol/L: 14.3498

Surface and Volume Properties
Accessible surface: 615.566	Positive charged surface: 507.925	Negative charged surface: 94.6072	Volume: 380.875
Hydrophobic surface: 525.666	Hydrophilic surface: 89.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.