MMsINC Database Search


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MMsINC code: MMs02436057

Type: Neutral
Formula: C₁₅H₂₀N+

SMILES:

[NH3+]CC(C(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H19N/c1-11(2)15(10-16)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,15H,10,16H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4162 kcal/mol

Physical Properties
Molecular Weight: 214.332 g/mol	logS: -4.19697	SlogP: 2.8213	Reactive groups: 0

Topological Properties
Globularity: 0.329288	Sterimol/B1: 2.28485	Sterimol/B2: 3.55093	Sterimol/B3: 6.02065
Sterimol/B4: 6.70342	Sterimol/L: 12.1125

Surface and Volume Properties
Accessible surface: 449.965	Positive charged surface: 310.537	Negative charged surface: 134.66	Volume: 242.5
Hydrophobic surface: 353.742	Hydrophilic surface: 96.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs02436058
NCID-ZINC05064609