MMsINC Database Search


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MMsINC code: MMs00052080

Type: Ionized
Formula: C₁₀H₁₇N₂+

SMILES:

[NH+](CC(N)c1ccccc1)(C)C

InChI:

InChI=1/C10H16N2/c1-12(2)8-10(11)9-6-4-3-5-7-9/h3-7,10H,8,11H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8521 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -0.9233	SlogP: -0.0736	Reactive groups: 0

Topological Properties
Globularity: 0.100306	Sterimol/B1: 2.61598	Sterimol/B2: 2.79414	Sterimol/B3: 4.04754
Sterimol/B4: 5.06603	Sterimol/L: 12.2755

Surface and Volume Properties
Accessible surface: 397.65	Positive charged surface: 311.763	Negative charged surface: 85.8865	Volume: 192.25
Hydrophobic surface: 301.533	Hydrophilic surface: 96.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00052078
APOLLO-ZINC02386714