MMsINC Database Search


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

MMsINC code: MMs01363827

Type: Neutral
Formula: C₂₀H₂₁N₂O₃+

SMILES:

o1c(ccc1C[NH2+]C(Cc1ccccc1)C)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H20N2O3/c1-15(13-16-5-3-2-4-6-16)21-14-19-11-12-20(25-19)17-7-9-18(10-8-17)22(23)24/h2-12,15,21H,13-14H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4188 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -6.19455	SlogP: 3.81577	Reactive groups: 0

Topological Properties
Globularity: 0.154487	Sterimol/B1: 2.20605	Sterimol/B2: 4.48021	Sterimol/B3: 4.6818
Sterimol/B4: 8.17484	Sterimol/L: 17.4074

Surface and Volume Properties
Accessible surface: 627.667	Positive charged surface: 337.752	Negative charged surface: 289.916	Volume: 336.25
Hydrophobic surface: 512.662	Hydrophilic surface: 115.005

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

MMs01363828
ENAMINE-ZINC03310822