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MMsINC code: MMs01106388

Type: Ionized
Formula: C₂₄H₂₅N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C24H24N4O2/c29-23(20-9-6-12-25-17-20)26-22-11-5-4-10-21(22)24(30)28-15-13-27(14-16-28)18-19-7-2-1-3-8-19/h1-12,17H,13-16,18H2,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.132 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -3.92711	SlogP: 2.1412	Reactive groups: 0

Topological Properties
Globularity: 0.0931028	Sterimol/B1: 3.37518	Sterimol/B2: 6.01015	Sterimol/B3: 6.2532
Sterimol/B4: 6.98033	Sterimol/L: 18.8393

Surface and Volume Properties
Accessible surface: 692.33	Positive charged surface: 459.512	Negative charged surface: 232.817	Volume: 400.375
Hydrophobic surface: 600.887	Hydrophilic surface: 91.443

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:

MMs01106387
CHEMSTAR-ZINC04119393