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MMsINC code: MMs00767065

Type: Ionized
Formula: C₂₄H₂₅N₄O₂+

SMILES:

o1c2ncnc(NCC[NH+]3CCOCC3)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H24N4O2/c1-3-7-18(8-4-1)20-21-23(25-11-12-28-13-15-29-16-14-28)26-17-27-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2981 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -7.59183	SlogP: 2.8838	Reactive groups: 0

Topological Properties
Globularity: 0.0375239	Sterimol/B1: 2.55698	Sterimol/B2: 3.38784	Sterimol/B3: 3.70387
Sterimol/B4: 10.1543	Sterimol/L: 19.3742

Surface and Volume Properties
Accessible surface: 692.844	Positive charged surface: 506.221	Negative charged surface: 182.408	Volume: 400
Hydrophobic surface: 564.748	Hydrophilic surface: 128.096

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

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Parent related molecule:

MMs00767064
CHEMBRIDGE-ZINC04271491