MMsINC Database Search


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MMsINC code: MMs00571700

Type: Tautomer
Formula: C₁₅H₁₉N₂+

SMILES:

[NH2+](Cc1ccccc1)CCNc1ccccc1

InChI:

InChI=1/C15H18N2/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6026 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.69179	SlogP: 2.1285	Reactive groups: 0

Topological Properties
Globularity: 0.0466881	Sterimol/B1: 3.27081	Sterimol/B2: 3.64697	Sterimol/B3: 3.65266
Sterimol/B4: 4.63448	Sterimol/L: 17.1844

Surface and Volume Properties
Accessible surface: 511.293	Positive charged surface: 334.865	Negative charged surface: 176.428	Volume: 254.625
Hydrophobic surface: 460.453	Hydrophilic surface: 50.84

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

MMs00571699
CHEMBLOCK-ZINC04708884