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NCID-ZINC01631689

MMsINC code: MMs02276549

Type: Ionized
Formula: C₂₆H₂₇N₄O+

SMILES:

Oc1ccc(Nc2c3c(nc4c2[nH]c2c4cccc2)cccc3)cc1C[NH+](CC)CC

InChI:

InChI=1/C26H26N4O/c1-3-30(4-2)16-17-15-18(13-14-23(17)31)27-24-19-9-5-7-11-21(19)28-25-20-10-6-8-12-22(20)29-26(24)25/h5-15,29,31H,3-4,16H2,1-2H3,(H,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1731 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.529 g/mol	logS: -5.83865	SlogP: 5.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0417454	Sterimol/B1: 3.39456	Sterimol/B2: 3.94379	Sterimol/B3: 5.8405
Sterimol/B4: 8.29235	Sterimol/L: 17.8831

Surface and Volume Properties
Accessible surface: 710.122	Positive charged surface: 459.678	Negative charged surface: 240.976	Volume: 415.5
Hydrophobic surface: 578.304	Hydrophilic surface: 131.818

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02276548
NCID-ZINC01631689