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MMsINC code: MMs02165158

Type: Ionized
Formula: C₂₄H₂₇N₄O₂+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)N2CC[NH+](CC2)Cc2ccncc2)cc1

InChI:

InChI=1/C24H26N4O2/c29-24(28-16-14-27(15-17-28)18-20-10-12-25-13-11-20)26-22-6-8-23(9-7-22)30-19-21-4-2-1-3-5-21/h1-13H,14-19H2,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0798 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -3.67258	SlogP: 3.126	Reactive groups: 0

Topological Properties
Globularity: 0.0375266	Sterimol/B1: 3.47111	Sterimol/B2: 4.38859	Sterimol/B3: 4.53382
Sterimol/B4: 6.35801	Sterimol/L: 23.2393

Surface and Volume Properties
Accessible surface: 738.568	Positive charged surface: 516.197	Negative charged surface: 222.371	Volume: 409.5
Hydrophobic surface: 654.099	Hydrophilic surface: 84.469

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:

MMs02165157
MAYBRIDGE-ZINC04307723