MMsINC Database Search


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MMsINC code: MMs02266820

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH2+]=C(N1CCCCC1)c1ccccc1

InChI:

InChI=1/C12H16N2/c13-12(11-7-3-1-4-8-11)14-9-5-2-6-10-14/h1,3-4,7-8,13H,2,5-6,9-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8087 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.35554	SlogP: 0.6782	Reactive groups: 0

Topological Properties
Globularity: 0.160142	Sterimol/B1: 3.08292	Sterimol/B2: 3.32641	Sterimol/B3: 3.63527
Sterimol/B4: 5.34872	Sterimol/L: 12.1291

Surface and Volume Properties
Accessible surface: 413.372	Positive charged surface: 309.079	Negative charged surface: 104.292	Volume: 207.75
Hydrophobic surface: 346.256	Hydrophilic surface: 67.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

MMs02266821
NCID-ZINC01617802