MMsINC Database Search


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MMsINC code: MMs00043735

Type: Neutral
Formula: C₁₁H₂₀N₂+2

SMILES:

[N+](CCc1[n+](cccc1)C)(C)(C)C

InChI:

InChI=1/C11H20N2/c1-12-9-6-5-7-11(12)8-10-13(2,3)4/h5-7,9H,8,10H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6488 kcal/mol

Physical Properties
Molecular Weight: 180.295 g/mol	logS: 0.04818	SlogP: 1.11897	Reactive groups: 0

Topological Properties
Globularity: 0.121847	Sterimol/B1: 2.15131	Sterimol/B2: 3.05373	Sterimol/B3: 3.72089
Sterimol/B4: 6.27828	Sterimol/L: 12.2482

Surface and Volume Properties
Accessible surface: 406.466	Positive charged surface: 352.049	Negative charged surface: 54.4171	Volume: 207.5
Hydrophobic surface: 312.612	Hydrophilic surface: 93.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.