MMsINC Database Search


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

MMsINC code: MMs01836014

Type: Ionized
Formula: C₁₆H₂₀N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H19N3O/c1-2-18-9-11-19(12-10-18)16(20)15-8-7-13-5-3-4-6-14(13)17-15/h3-8H,2,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6995 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -2.51603	SlogP: 0.5954	Reactive groups: 0

Topological Properties
Globularity: 0.0592336	Sterimol/B1: 2.58877	Sterimol/B2: 2.73025	Sterimol/B3: 4.19724
Sterimol/B4: 6.82754	Sterimol/L: 15.6655

Surface and Volume Properties
Accessible surface: 520.437	Positive charged surface: 360.255	Negative charged surface: 154.511	Volume: 277.875
Hydrophobic surface: 425.718	Hydrophilic surface: 94.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01836013
IBS-ZINC02336512