MMsINC Database Search


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

MMsINC code: MMs01737152

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)NCC[NH+](C)C)cccc2

InChI:

InChI=1/C16H21N3O3/c1-4-19-12-8-6-5-7-11(12)14(20)13(16(19)22)15(21)17-9-10-18(2)3/h5-8,20H,4,9-10H2,1-3H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6887 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.16615	SlogP: -0.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0473011	Sterimol/B1: 2.46319	Sterimol/B2: 2.63457	Sterimol/B3: 4.37712
Sterimol/B4: 8.00477	Sterimol/L: 16.6457

Surface and Volume Properties
Accessible surface: 558.312	Positive charged surface: 427.794	Negative charged surface: 130.518	Volume: 300.125
Hydrophobic surface: 394.131	Hydrophilic surface: 164.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01737151
IBS-ZINC00487599