MMsINC Database Search


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MMsINC code: MMs02275501

Type: Ionized
Formula: C₁₇H₂₅N₄O₂+

SMILES:

O=[N+]([O-])c1c2c(nc(C)c(C)c2NCCC[NH+](C)C)c(cc1)C

InChI:

InChI=1/C17H24N4O2/c1-11-7-8-14(21(22)23)15-16(11)19-13(3)12(2)17(15)18-9-6-10-20(4)5/h7-8H,6,9-10H2,1-5H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8964 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -3.26971	SlogP: 2.01476	Reactive groups: 0

Topological Properties
Globularity: 0.055353	Sterimol/B1: 2.92764	Sterimol/B2: 4.34864	Sterimol/B3: 4.43985
Sterimol/B4: 6.48692	Sterimol/L: 16.1373

Surface and Volume Properties
Accessible surface: 580.937	Positive charged surface: 417.7	Negative charged surface: 159.156	Volume: 324
Hydrophobic surface: 446.076	Hydrophilic surface: 134.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02275500
NCID-ZINC01630229