MMsINC Database Search


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MMsINC code: MMs01658794

Type: Ionized
Formula: C₁₇H₁₈N₃+

SMILES:

[NH+]1(CCc2c(C1)cccc2)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H17N3/c1-2-6-14-11-20(10-9-13(14)5-1)12-17-18-15-7-3-4-8-16(15)19-17/h1-8H,9-12H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1557 kcal/mol

Physical Properties
Molecular Weight: 264.352 g/mol	logS: -3.43523	SlogP: 2.23687	Reactive groups: 0

Topological Properties
Globularity: 0.0871972	Sterimol/B1: 2.9876	Sterimol/B2: 3.49131	Sterimol/B3: 3.53591
Sterimol/B4: 6.07809	Sterimol/L: 15.7267

Surface and Volume Properties
Accessible surface: 512.519	Positive charged surface: 343.686	Negative charged surface: 168.833	Volume: 274.625
Hydrophobic surface: 454.908	Hydrophilic surface: 57.611

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01658792
ENAMINE-ZINC06142589