MMsINC Database Search


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MMsINC code: MMs03883338

Type: Ionized
Formula: C₁₀H₁₇N₂+

SMILES:

[NH2+](Cc1ccncc1)CCCC

InChI:

InChI=1/C10H16N2/c1-2-3-6-12-9-10-4-7-11-8-5-10/h4-5,7-8,12H,2-3,6,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9909 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -0.88705	SlogP: 1.2115	Reactive groups: 0

Topological Properties
Globularity: 0.0769559	Sterimol/B1: 2.12504	Sterimol/B2: 3.64533	Sterimol/B3: 3.65792
Sterimol/B4: 4.03619	Sterimol/L: 14.1369

Surface and Volume Properties
Accessible surface: 416.069	Positive charged surface: 337.479	Negative charged surface: 78.5905	Volume: 189.625
Hydrophobic surface: 343.498	Hydrophilic surface: 72.571

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

search links for this molecule:

Parent related molecule:

MMs03883337
PUBCHEM-ZINC06868987