MMsINC Database Search


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MMsINC code: MMs01704199

Type: Ionized
Formula: C₁₆H₂₀N₃O+

SMILES:

O=C(NCc1ccccc1C[NH+](C)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0358 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -1.88783	SlogP: 1.1889	Reactive groups: 0

Topological Properties
Globularity: 0.173526	Sterimol/B1: 2.08891	Sterimol/B2: 3.66286	Sterimol/B3: 4.07197
Sterimol/B4: 8.98552	Sterimol/L: 13.2141

Surface and Volume Properties
Accessible surface: 512.374	Positive charged surface: 393.997	Negative charged surface: 118.378	Volume: 282.625
Hydrophobic surface: 422.21	Hydrophilic surface: 90.164

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:

MMs01704198
ENAMINE-ZINC06847229