MMsINC Database Search


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MMsINC code: MMs00002054

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CCCC1Cc1cc(nc(c1)C)C

InChI:

InChI=1/C12H18N2/c1-9-6-11(7-10(2)14-9)8-12-4-3-5-13-12/h6-7,12-13H,3-5,8H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0611 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.08348	SlogP: 0.96671	Reactive groups: 0

Topological Properties
Globularity: 0.127538	Sterimol/B1: 2.16108	Sterimol/B2: 3.65484	Sterimol/B3: 3.82667
Sterimol/B4: 6.98707	Sterimol/L: 12.4439

Surface and Volume Properties
Accessible surface: 440.875	Positive charged surface: 346.885	Negative charged surface: 93.9907	Volume: 215.25
Hydrophobic surface: 397.093	Hydrophilic surface: 43.782

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

MMs00002055
ACDBLOCKS-ZINC04234791