MMsINC Database Search


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MMsINC code: MMs02625084

Type: Ionized
Formula: C₁₄H₁₉N₂+

SMILES:

[NH+](C)(C)C1CCc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6228 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -2.12187	SlogP: 1.16964	Reactive groups: 0

Topological Properties
Globularity: 0.0380308	Sterimol/B1: 2.75288	Sterimol/B2: 3.06172	Sterimol/B3: 4.4405
Sterimol/B4: 4.46834	Sterimol/L: 14.1153

Surface and Volume Properties
Accessible surface: 447.291	Positive charged surface: 345.299	Negative charged surface: 96.8216	Volume: 235.375
Hydrophobic surface: 367.482	Hydrophilic surface: 79.809

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:

MMs02625083
PUBCHEM-ZINC00000192