MMsINC Database Search


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

MMsINC code: MMs02275945

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

O=[N+]([O-])c1cc2nc(C)c(C)c(NCCC[NH+](C)C)c2cc1

InChI:

InChI=1/C16H22N4O2/c1-11-12(2)18-15-10-13(20(21)22)6-7-14(15)16(11)17-8-5-9-19(3)4/h6-7,10H,5,8-9H2,1-4H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2551 kcal/mol

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

Topological Properties
Globularity: 0.045443	Sterimol/B1: 2.6877	Sterimol/B2: 2.88599	Sterimol/B3: 3.49764
Sterimol/B4: 9.27574	Sterimol/L: 16.6201

Surface and Volume Properties
Accessible surface: 575.297	Positive charged surface: 397.488	Negative charged surface: 173.323	Volume: 306.25
Hydrophobic surface: 400.7	Hydrophilic surface: 174.597

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:

MMs02275944
NCID-ZINC01630814