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PUBCHEM-ZINC03686961

MMsINC code: MMs03041743

Type: Ionized
Formula: C₂₅H₂₇N₂O₂+

SMILES:

O(c1ccccc1-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+])c1ccccc1

InChI:

InChI=1/C25H26N2O2/c1-28-19-14-15-23-22(17-19)20(11-7-8-16-26)25(27-23)21-12-5-6-13-24(21)29-18-9-3-2-4-10-18/h2-6,9-10,12-15,17,27H,7-8,11,16,26H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7334 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -6.00859	SlogP: 5.20037	Reactive groups: 0

Topological Properties
Globularity: 0.314467	Sterimol/B1: 3.859	Sterimol/B2: 5.41728	Sterimol/B3: 7.76945
Sterimol/B4: 7.97526	Sterimol/L: 15.5931

Surface and Volume Properties
Accessible surface: 711.798	Positive charged surface: 500.741	Negative charged surface: 205.932	Volume: 402
Hydrophobic surface: 599.901	Hydrophilic surface: 111.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03041742
PUBCHEM-ZINC03686961