MMsINC Database Search


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MMsINC code: MMs02890745

Type: Ionized
Formula: C₁₃H₁₆N+

SMILES:

[NH2+](C(C)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C13H15N/c1-10(14-2)12-9-5-7-11-6-3-4-8-13(11)12/h3-10,14H,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.069 kcal/mol

Physical Properties
Molecular Weight: 186.278 g/mol	logS: -3.30608	SlogP: 2.1895	Reactive groups: 0

Topological Properties
Globularity: 0.0992911	Sterimol/B1: 2.37091	Sterimol/B2: 4.21133	Sterimol/B3: 4.33192
Sterimol/B4: 5.80126	Sterimol/L: 11.4611

Surface and Volume Properties
Accessible surface: 411.282	Positive charged surface: 270.75	Negative charged surface: 131.08	Volume: 211.25
Hydrophobic surface: 346.332	Hydrophilic surface: 64.95

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:

Parent related molecule:

MMs02890744
PUBCHEM-ZINC02508327