MMsINC Database Search


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MMsINC code: MMs00006598

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CC(N(CC1)c1cc(ccc1)C)C

InChI:

InChI=1/C12H18N2/c1-10-4-3-5-12(8-10)14-7-6-13-9-11(14)2/h3-5,8,11,13H,6-7,9H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4787 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -2.00481	SlogP: 0.76692	Reactive groups: 0

Topological Properties
Globularity: 0.146647	Sterimol/B1: 2.57639	Sterimol/B2: 3.35047	Sterimol/B3: 4.48045
Sterimol/B4: 5.07542	Sterimol/L: 12.3013

Surface and Volume Properties
Accessible surface: 423.605	Positive charged surface: 329.288	Negative charged surface: 94.3174	Volume: 214.5
Hydrophobic surface: 347.188	Hydrophilic surface: 76.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs00006599
ACROSORGANICS-ZINC00266402