MMsINC Database Search


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

MMsINC code: MMs00545456

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O=Cc1cc([N+](=O)[O-])c(N2CCC(CC2)C)cc1N1CCC(CC1)C

InChI:

InChI=1/C19H27N3O3/c1-14-3-7-20(8-4-14)17-12-18(21-9-5-15(2)6-10-21)19(22(24)25)11-16(17)13-23/h11-15H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.129 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -4.57478	SlogP: 3.8799	Reactive groups: 1

Topological Properties
Globularity: 0.094642	Sterimol/B1: 2.14961	Sterimol/B2: 3.62326	Sterimol/B3: 3.62365
Sterimol/B4: 8.73863	Sterimol/L: 15.5116

Surface and Volume Properties
Accessible surface: 593.18	Positive charged surface: 418.513	Negative charged surface: 174.666	Volume: 339.75
Hydrophobic surface: 410.252	Hydrophilic surface: 182.928

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

Ions/Tautomers related molecules: no related molecules available.