MMsINC Database Search


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MMsINC code: MMs00714227

Type: Ionized
Formula: C₂₀H₂₇N₃O₂+2

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CC[NH+](CC1)CCCc1ccccc1

InChI:

InChI=1/C20H25N3O2/c24-23(25)20-10-8-19(9-11-20)17-22-15-13-21(14-16-22)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.356 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -4.07565	SlogP: 0.77737	Reactive groups: 0

Topological Properties
Globularity: 0.0596518	Sterimol/B1: 3.12937	Sterimol/B2: 3.50692	Sterimol/B3: 4.31182
Sterimol/B4: 7.03799	Sterimol/L: 19.0467

Surface and Volume Properties
Accessible surface: 643.08	Positive charged surface: 414.994	Negative charged surface: 228.086	Volume: 355.125
Hydrophobic surface: 519.498	Hydrophilic surface: 123.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00714226
CHEMBRIDGE-ZINC02734776