MMsINC Database Search


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MMsINC code: MMs00836948

Type: Neutral
Formula: C₁₀H₁₇N₂+

SMILES:

[NH+](Cc1ncccc1)(CC)CC

InChI:

InChI=1/C10H16N2/c1-3-12(4-2)9-10-7-5-6-8-11-10/h5-8H,3-4,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7171 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -0.78114	SlogP: 0.7727	Reactive groups: 0

Topological Properties
Globularity: 0.112267	Sterimol/B1: 2.40125	Sterimol/B2: 3.19573	Sterimol/B3: 3.22734
Sterimol/B4: 6.02205	Sterimol/L: 12.3004

Surface and Volume Properties
Accessible surface: 390.846	Positive charged surface: 297.238	Negative charged surface: 93.608	Volume: 192.875
Hydrophobic surface: 324.179	Hydrophilic surface: 66.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs00836949
CHEMDIV-ZINC00187880