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MMsINC code: MMs02220050

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CCN(CC1CC)c1ccccc1

InChI:

InChI=1/C12H18N2/c1-2-11-10-14(9-8-13-11)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4655 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.73266	SlogP: 0.8486	Reactive groups: 0

Topological Properties
Globularity: 0.0951358	Sterimol/B1: 2.54431	Sterimol/B2: 3.02033	Sterimol/B3: 4.28088
Sterimol/B4: 5.52475	Sterimol/L: 13.3993

Surface and Volume Properties
Accessible surface: 430.502	Positive charged surface: 319.542	Negative charged surface: 110.96	Volume: 216.5
Hydrophobic surface: 367.763	Hydrophilic surface: 62.739

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

MMs02220051
NCID-ZINC01556645