MMsINC Database Search


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MMsINC code: MMs02818440

Type: Neutral
Formula: C₁₁H₁₇N₂+

SMILES:

[N+]1(CCCC1c1cccnc1)(C)C

InChI:

InChI=1/C11H17N2/c1-13(2)8-4-6-11(13)10-5-3-7-12-9-10/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0217 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -0.42019	SlogP: 2.0884	Reactive groups: 0

Topological Properties
Globularity: 0.273545	Sterimol/B1: 2.23187	Sterimol/B2: 3.35191	Sterimol/B3: 3.75325
Sterimol/B4: 5.64215	Sterimol/L: 10.8352

Surface and Volume Properties
Accessible surface: 375.415	Positive charged surface: 317.746	Negative charged surface: 57.6687	Volume: 194
Hydrophobic surface: 321.159	Hydrophilic surface: 54.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.