MMsINC Database Search


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

MMsINC code: MMs02277630

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C(CCCCC)c1cc2c3c([nH]c2cc1)c(cc([N+](=O)[O-])c3C)C

InChI:

InChI=1/C20H22N2O3/c1-4-5-6-7-18(23)14-8-9-16-15(11-14)19-13(3)17(22(24)25)10-12(2)20(19)21-16/h8-11,21H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0675 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -6.69233	SlogP: 5.60914	Reactive groups: 0

Topological Properties
Globularity: 0.0104697	Sterimol/B1: 2.44458	Sterimol/B2: 2.53285	Sterimol/B3: 4.96394
Sterimol/B4: 5.51128	Sterimol/L: 19.1992

Surface and Volume Properties
Accessible surface: 622.12	Positive charged surface: 353.404	Negative charged surface: 256.515	Volume: 330.875
Hydrophobic surface: 477.048	Hydrophilic surface: 145.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.