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MMsINC code: MMs01005940

Type: Ionized
Formula: C₂₆H₂₈N₅O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C26H27N5O/c32-25(30-18-16-29(17-19-30)20-21-8-3-1-4-9-21)14-13-24-28-23-12-7-15-27-26(23)31(24)22-10-5-2-6-11-22/h1-12,15H,13-14,16-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.477 kcal/mol

Physical Properties
Molecular Weight: 426.544 g/mol	logS: -5.10696	SlogP: 2.54677	Reactive groups: 0

Topological Properties
Globularity: 0.170634	Sterimol/B1: 2.76625	Sterimol/B2: 4.0799	Sterimol/B3: 7.57061
Sterimol/B4: 8.20141	Sterimol/L: 17.9737

Surface and Volume Properties
Accessible surface: 744.499	Positive charged surface: 506.419	Negative charged surface: 238.08	Volume: 432.375
Hydrophobic surface: 662.482	Hydrophilic surface: 82.017

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01005939
CHEMDIV-ZINC06737694