MMsINC Database Search


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MMsINC code: MMs02275503

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

O=[N+]([O-])c1c2c(nc(C)c(C)c2NCCC[NH+](C)C)ccc1

InChI:

InChI=1/C16H22N4O2/c1-11-12(2)18-13-7-5-8-14(20(21)22)15(13)16(11)17-9-6-10-19(3)4/h5,7-8H,6,9-10H2,1-4H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6662 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.10924	SlogP: 1.70634	Reactive groups: 0

Topological Properties
Globularity: 0.0612024	Sterimol/B1: 2.26299	Sterimol/B2: 3.24175	Sterimol/B3: 3.87337
Sterimol/B4: 8.68361	Sterimol/L: 15.1168

Surface and Volume Properties
Accessible surface: 555.184	Positive charged surface: 389.074	Negative charged surface: 161.736	Volume: 304.375
Hydrophobic surface: 413.729	Hydrophilic surface: 141.455

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:

MMs02275502
NCID-ZINC01630230