MMsINC Database Search


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MMsINC code: MMs02645699

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

O=C(N1CCCCC1)C([NH3+])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H21N3O/c17-14(16(20)19-8-4-1-5-9-19)10-12-11-18-15-7-3-2-6-13(12)15/h2-3,6-7,11,14,18H,1,4-5,8-10,17H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2525 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -2.19751	SlogP: 1.33337	Reactive groups: 0

Topological Properties
Globularity: 0.0946928	Sterimol/B1: 2.43442	Sterimol/B2: 2.84032	Sterimol/B3: 4.0636
Sterimol/B4: 7.06909	Sterimol/L: 14.668

Surface and Volume Properties
Accessible surface: 511.263	Positive charged surface: 365.886	Negative charged surface: 142.192	Volume: 279.875
Hydrophobic surface: 387.576	Hydrophilic surface: 123.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02645698
PUBCHEM-ZINC00252382