MMsINC Database Search


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MMsINC code: MMs02849063

Type: Ionized
Formula: C₁₆H₁₉N₃+2

SMILES:

[NH2+](Cc1ccccc1)CC[n+]1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N3/c1-2-6-14(7-3-1)12-17-10-11-19-13-18-15-8-4-5-9-16(15)19/h1-9,13,17H,10-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2516 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -3.18465	SlogP: 1.7518	Reactive groups: 0

Topological Properties
Globularity: 0.0303394	Sterimol/B1: 2.6028	Sterimol/B2: 3.67122	Sterimol/B3: 4.28813
Sterimol/B4: 5.05721	Sterimol/L: 16.8763

Surface and Volume Properties
Accessible surface: 529.54	Positive charged surface: 370.35	Negative charged surface: 159.189	Volume: 272.875
Hydrophobic surface: 428.444	Hydrophilic surface: 101.096

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

MMs02849062
PUBCHEM-ZINC02010914