MMsINC Database Search


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MMsINC code: MMs03401730

Type: Ionized
Formula: C₁₄H₁₉N₂+

SMILES:

[NH2+](CCc1c2c([nH]c1)cccc2)C\C=C/C

InChI:

InChI=1/C14H18N2/c1-2-3-9-15-10-8-12-11-16-14-7-5-4-6-13(12)14/h2-7,11,15-16H,8-10H2,1H3/p+1/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8931 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -2.27899	SlogP: 1.84987	Reactive groups: 0

Topological Properties
Globularity: 0.0402178	Sterimol/B1: 3.04068	Sterimol/B2: 3.08083	Sterimol/B3: 3.08411
Sterimol/B4: 6.52322	Sterimol/L: 15.0063

Surface and Volume Properties
Accessible surface: 490.255	Positive charged surface: 335.197	Negative charged surface: 149.78	Volume: 242.375
Hydrophobic surface: 384.68	Hydrophilic surface: 105.575

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:

MMs03401729
PUBCHEM-ZINC05823618