MMsINC Database Search


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

MMsINC code: MMs01732624

Type: Ionized
Formula: C₁₄H₁₇N₂O₂+

SMILES:

O(C(=O)C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)C)C

InChI:

InChI=1/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3/p+1/t8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4186 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -2.46306	SlogP: 0.98547	Reactive groups: 0

Topological Properties
Globularity: 0.054102	Sterimol/B1: 2.19201	Sterimol/B2: 2.37739	Sterimol/B3: 3.84194
Sterimol/B4: 7.90363	Sterimol/L: 14.2399

Surface and Volume Properties
Accessible surface: 472.317	Positive charged surface: 330.135	Negative charged surface: 136.87	Volume: 245.5
Hydrophobic surface: 368.44	Hydrophilic surface: 103.877

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

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:

MMs01732623
IBS-ZINC00208039