MMsINC Database Search


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

MMsINC code: MMs00259497

Type: Ionized
Formula: C₁₆H₂₀N₃O+

SMILES:

O=C(NCCC[NH2+]Cc1ccccc1)c1cccnc1

InChI:

InChI=1/C16H19N3O/c20-16(15-8-4-9-18-13-15)19-11-5-10-17-12-14-6-2-1-3-7-14/h1-4,6-9,13,17H,5,10-12H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0527 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -1.98509	SlogP: 1.2315	Reactive groups: 0

Topological Properties
Globularity: 0.0387305	Sterimol/B1: 2.65712	Sterimol/B2: 3.58769	Sterimol/B3: 3.93551
Sterimol/B4: 5.23581	Sterimol/L: 19.0511

Surface and Volume Properties
Accessible surface: 568.873	Positive charged surface: 398.244	Negative charged surface: 170.629	Volume: 284.375
Hydrophobic surface: 472.502	Hydrophilic surface: 96.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00259496
ASINEX-ZINC01888785