MMsINC Database Search


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MMsINC code: MMs02913304

Type: Ionized
Formula: C₁₆H₂₇N₃O₂+2

SMILES:

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

InChI:

InChI=1/C16H25N3O2/c1-3-15(4-2)18-11-9-17(10-12-18)13-14-5-7-16(8-6-14)19(20)21/h5-8,15H,3-4,9-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.743 kcal/mol

Physical Properties
Molecular Weight: 293.411 g/mol	logS: -3.10247	SlogP: 0.3332	Reactive groups: 0

Topological Properties
Globularity: 0.131086	Sterimol/B1: 1.969	Sterimol/B2: 3.21427	Sterimol/B3: 5.59683
Sterimol/B4: 6.99702	Sterimol/L: 15.7405

Surface and Volume Properties
Accessible surface: 560.108	Positive charged surface: 378.166	Negative charged surface: 181.942	Volume: 309.625
Hydrophobic surface: 404.777	Hydrophilic surface: 155.331

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:

MMs02913303
PUBCHEM-ZINC02735213