MMsINC Database Search


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MMsINC code: MMs02852730

Type: Ionized
Formula: C₁₄H₁₉N₂+

SMILES:

[NH+]1(CCCC1c1c2c([nH]c1)c(ccc2)C)C

InChI:

InChI=1/C14H18N2/c1-10-5-3-6-11-12(9-15-14(10)11)13-7-4-8-16(13)2/h3,5-6,9,13,15H,4,7-8H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9599 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -2.23469	SlogP: 1.92142	Reactive groups: 0

Topological Properties
Globularity: 0.127502	Sterimol/B1: 3.04533	Sterimol/B2: 3.8832	Sterimol/B3: 4.25602
Sterimol/B4: 5.69944	Sterimol/L: 12.8074

Surface and Volume Properties
Accessible surface: 448.173	Positive charged surface: 330.02	Negative charged surface: 114.31	Volume: 235.875
Hydrophobic surface: 378.696	Hydrophilic surface: 69.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02852729
PUBCHEM-ZINC02016834