MMsINC Database Search


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MMsINC code: MMs03211840

Type: Ionized
Formula: C₁₂H₂₁N₂+

SMILES:

[NH+](CC(Nc1ccccc1)CC)(C)C

InChI:

InChI=1/C12H20N2/c1-4-11(10-14(2)3)13-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9759 kcal/mol

Physical Properties
Molecular Weight: 193.314 g/mol	logS: -1.58382	SlogP: 1.0216	Reactive groups: 0

Topological Properties
Globularity: 0.282473	Sterimol/B1: 2.47127	Sterimol/B2: 3.62109	Sterimol/B3: 4.03198
Sterimol/B4: 8.36806	Sterimol/L: 11.2375

Surface and Volume Properties
Accessible surface: 444.188	Positive charged surface: 344.297	Negative charged surface: 99.8912	Volume: 227.75
Hydrophobic surface: 369.867	Hydrophilic surface: 74.321

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03211839
PUBCHEM-ZINC05140004