MMsINC Database Search


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MMsINC code: MMs02645204

Type: Ionized
Formula: C₁₂H₂₁N₂+

SMILES:

[NH+](Cc1ccccc1)(CCN(C)C)C

InChI:

InChI=1/C12H20N2/c1-13(2)9-10-14(3)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4679 kcal/mol

Physical Properties
Molecular Weight: 193.314 g/mol	logS: -1.12983	SlogP: 0.5293	Reactive groups: 0

Topological Properties
Globularity: 0.0714486	Sterimol/B1: 2.84888	Sterimol/B2: 3.18649	Sterimol/B3: 3.74713
Sterimol/B4: 4.94605	Sterimol/L: 14.6023

Surface and Volume Properties
Accessible surface: 456.697	Positive charged surface: 373.089	Negative charged surface: 83.6082	Volume: 228.75
Hydrophobic surface: 423.285	Hydrophilic surface: 33.412

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:

MMs02645203
PUBCHEM-ZINC00246556