MMsINC Database Search


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MMsINC code: MMs03857773

Type: Neutral
Formula: C₂₅H₂₇N₃O₅+2

SMILES:

O(C)c1cc(OC)c(OC)cc1-c1[n+](c2c([nH]1)c[n+](cc2)CC(=O)c1ccc(
OC)cc1)C

InChI:

InChI=1/C25H26N3O5/c1-27-20-10-11-28(15-21(29)16-6-8-17(30-2)9-7-16)14-19(20)26-25(27)18-12-23(32-4)24(33-5)13-22(18)31-3/h6-14H,15H2,1-5H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.367 kcal/mol

Physical Properties
Molecular Weight: 449.507 g/mol	logS: -5.27211	SlogP: 3.4898	Reactive groups: 0

Topological Properties
Globularity: 0.0312664	Sterimol/B1: 2.28036	Sterimol/B2: 2.6905	Sterimol/B3: 4.87013
Sterimol/B4: 8.0718	Sterimol/L: 23.3931

Surface and Volume Properties
Accessible surface: 760.296	Positive charged surface: 619.663	Negative charged surface: 140.633	Volume: 431.25
Hydrophobic surface: 616.544	Hydrophilic surface: 143.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
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.