MMsINC Database Search


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MMsINC code: MMs00000396

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[NH2+]1CCCCC1c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H16N2/c1-2-6-12-10(5-1)11(9-15-12)13-7-3-4-8-14-13/h1-2,5-6,9,13-15H,3-4,7-8H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6518 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -2.14504	SlogP: 2.0518	Reactive groups: 0

Topological Properties
Globularity: 0.112274	Sterimol/B1: 2.52153	Sterimol/B2: 3.63611	Sterimol/B3: 3.69094
Sterimol/B4: 6.05434	Sterimol/L: 13.2931

Surface and Volume Properties
Accessible surface: 426.115	Positive charged surface: 304.855	Negative charged surface: 116.976	Volume: 217.75
Hydrophobic surface: 349.529	Hydrophilic surface: 76.586

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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Ions/Tautomers related molecules

MMs00000397
ACDBLOCKS-ZINC01725787