MMsINC Database Search


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MMsINC code: MMs00439385

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CC[NH+](CC2)CC)c1C

InChI:

InChI=1/C17H21N3O2/c1-3-19-9-11-20(12-10-19)17(21)15-13(2)22-18-16(15)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3273 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.12949	SlogP: 1.01062	Reactive groups: 0

Topological Properties
Globularity: 0.0878387	Sterimol/B1: 2.2538	Sterimol/B2: 4.0313	Sterimol/B3: 5.28612
Sterimol/B4: 6.52421	Sterimol/L: 16.451

Surface and Volume Properties
Accessible surface: 547.597	Positive charged surface: 353.074	Negative charged surface: 194.523	Volume: 305.25
Hydrophobic surface: 447.005	Hydrophilic surface: 100.592

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:

MMs00439384
ASINEX-ZINC05031642