MMsINC Database Search


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MMsINC code: MMs00343879

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[NH2+](CC1(CCCC1)c1ccccc1)C

InChI:

InChI=1/C13H19N/c1-14-11-13(9-5-6-10-13)12-7-3-2-4-8-12/h2-4,7-8,14H,5-6,9-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1422 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.4944	SlogP: 1.6916	Reactive groups: 0

Topological Properties
Globularity: 0.380107	Sterimol/B1: 2.44693	Sterimol/B2: 3.50359	Sterimol/B3: 3.89087
Sterimol/B4: 7.18401	Sterimol/L: 10.7609

Surface and Volume Properties
Accessible surface: 424.587	Positive charged surface: 326.7	Negative charged surface: 97.8865	Volume: 220.875
Hydrophobic surface: 380.179	Hydrophilic surface: 44.408

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00343880
ASINEX-ZINC04501759