MMsINC Database Search


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MMsINC code: MMs02649381

Type: Ionized
Formula: C₁₃H₂₁N₂+

SMILES:

[NH+](CCc1ncccc1)(CC=C(C)C)C

InChI:

InChI=1/C13H20N2/c1-12(2)7-10-15(3)11-8-13-6-4-5-9-14-13/h4-7,9H,8,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.682 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -1.34522	SlogP: 1.10497	Reactive groups: 0

Topological Properties
Globularity: 0.0612479	Sterimol/B1: 2.58398	Sterimol/B2: 3.16852	Sterimol/B3: 4.25621
Sterimol/B4: 4.66559	Sterimol/L: 15.8625

Surface and Volume Properties
Accessible surface: 480.952	Positive charged surface: 368.285	Negative charged surface: 112.668	Volume: 242
Hydrophobic surface: 431.253	Hydrophilic surface: 49.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02649380
PUBCHEM-ZINC00278267