MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00097962

Type: Ionized
Formula: C₁₇H₂₇N₃O₂+2

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCC([NH+]2CCCCC2)CC1

InChI:

InChI=1/C17H25N3O2/c21-20(22)17-6-4-15(5-7-17)14-18-12-8-16(9-13-18)19-10-2-1-3-11-19/h4-7,16H,1-3,8-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7307 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -3.2022	SlogP: 0.4773	Reactive groups: 0

Topological Properties
Globularity: 0.0757903	Sterimol/B1: 2.52846	Sterimol/B2: 4.34251	Sterimol/B3: 4.4872
Sterimol/B4: 5.19143	Sterimol/L: 17.4111

Surface and Volume Properties
Accessible surface: 562.226	Positive charged surface: 401.352	Negative charged surface: 160.874	Volume: 314
Hydrophobic surface: 449.075	Hydrophilic surface: 113.151

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

search links for this molecule:

Parent related molecule:

MMs00097961
ASINEX-ZINC00243785