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PUBCHEM-ZINC06069488

MMsINC code: MMs03522393

Type: Ionized
Formula: C₂₆H₂₇N₄O+

SMILES:

O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCCC[NH3+])C

InChI:

InChI=1/C26H26N4O/c1-17-20-10-13-29-26(28-12-5-11-27)23(20)15-22-21-14-19(8-9-24(21)30-25(17)22)31-16-18-6-3-2-4-7-18/h2-4,6-10,13-15,30H,5,11-12,16,27H2,1H3,(H,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5136 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.529 g/mol	logS: -6.09641	SlogP: 5.06702	Reactive groups: 0

Topological Properties
Globularity: 0.0290793	Sterimol/B1: 2.18501	Sterimol/B2: 3.51705	Sterimol/B3: 3.83144
Sterimol/B4: 13.1264	Sterimol/L: 17.8187

Surface and Volume Properties
Accessible surface: 760.545	Positive charged surface: 512.06	Negative charged surface: 226.119	Volume: 419.5
Hydrophobic surface: 626.81	Hydrophilic surface: 133.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Parent related molecule:

MMs03522392
PUBCHEM-ZINC06069488