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MMsINC code: MMs01936428

Type: Ionized
Formula: C₂₄H₂₆N₅O+

SMILES:

OCC[NH+]1CCN(CC1)C=1n2ncc(c2N=C(C=1)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H25N5O/c30-16-15-27-11-13-28(14-12-27)23-17-22(20-9-5-2-6-10-20)26-24-21(18-25-29(23)24)19-7-3-1-4-8-19/h1-10,17-18,30H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.002 kcal/mol

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -5.16997	SlogP: 1.6757	Reactive groups: 0

Topological Properties
Globularity: 0.0461243	Sterimol/B1: 2.5116	Sterimol/B2: 3.02222	Sterimol/B3: 3.93036
Sterimol/B4: 11.2007	Sterimol/L: 18.8946

Surface and Volume Properties
Accessible surface: 696.532	Positive charged surface: 494.199	Negative charged surface: 202.333	Volume: 403.5
Hydrophobic surface: 604.601	Hydrophilic surface: 91.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01936427
IBS-ZINC05271507