MMsINC Database Search


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MMsINC code: MMs03211843

Type: Ionized
Formula: C₁₂H₂₁N₂+

SMILES:

[NH+](C(CC)CNc1ccccc1)(C)C

InChI:

InChI=1/C12H20N2/c1-4-12(14(2)3)10-13-11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7194 kcal/mol

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

Topological Properties
Globularity: 0.099464	Sterimol/B1: 2.39803	Sterimol/B2: 2.96357	Sterimol/B3: 4.22107
Sterimol/B4: 6.0372	Sterimol/L: 13.0436

Surface and Volume Properties
Accessible surface: 454.324	Positive charged surface: 340.159	Negative charged surface: 114.165	Volume: 226.625
Hydrophobic surface: 376.719	Hydrophilic surface: 77.605

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

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Parent related molecule:

MMs03211842
PUBCHEM-ZINC05140006