MMsINC Database Search


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

MMsINC code: MMs02926084

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O=C(N1CCCCCC1)C1CCCN(C1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H27N3O3/c23-19(21-12-5-1-2-6-13-21)17-9-7-11-20(15-17)14-16-8-3-4-10-18(16)22(24)25/h3-4,8,10,17H,1-2,5-7,9,11-15H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.884 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -3.37792	SlogP: 3.4758	Reactive groups: 0

Topological Properties
Globularity: 0.0999063	Sterimol/B1: 3.08709	Sterimol/B2: 4.009	Sterimol/B3: 4.2314
Sterimol/B4: 6.26562	Sterimol/L: 16.8207

Surface and Volume Properties
Accessible surface: 577.446	Positive charged surface: 394.302	Negative charged surface: 183.144	Volume: 338.25
Hydrophobic surface: 489.399	Hydrophilic surface: 88.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02926085
PUBCHEM-ZINC02786372