MMsINC Database Search


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MMsINC code: MMs03187931

Type: Ionized
Formula: C₁₈H₂₂N₃+

SMILES:

[NH+]1(CCN(CC1)c1ncccc1)C\C=C\c1ccccc1

InChI:

InChI=1/C18H21N3/c1-2-7-17(8-3-1)9-6-12-20-13-15-21(16-14-20)18-10-4-5-11-19-18/h1-11H,12-16H2/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9756 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -2.66147	SlogP: 1.4999	Reactive groups: 0

Topological Properties
Globularity: 0.0284323	Sterimol/B1: 3.2588	Sterimol/B2: 3.27555	Sterimol/B3: 3.70873
Sterimol/B4: 5.4421	Sterimol/L: 18.7591

Surface and Volume Properties
Accessible surface: 571.671	Positive charged surface: 410.794	Negative charged surface: 160.877	Volume: 306.375
Hydrophobic surface: 514.506	Hydrophilic surface: 57.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03187930
PUBCHEM-ZINC04987834