MMsINC Database Search


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MMsINC code: MMs01741404

Type: Neutral
Formula: C₁₆H₃₀N₂O+2

SMILES:

O(Cc1ccccc1)C(C[N+](C)(C)C)C[N+](C)(C)C

InChI:

InChI=1/C16H30N2O/c1-17(2,3)12-16(13-18(4,5)6)19-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.556 kcal/mol

Physical Properties
Molecular Weight: 266.429 g/mol	logS: -1.0361	SlogP: 2.2506	Reactive groups: 0

Topological Properties
Globularity: 0.128124	Sterimol/B1: 1.97191	Sterimol/B2: 3.33621	Sterimol/B3: 4.81949
Sterimol/B4: 7.8054	Sterimol/L: 14.079

Surface and Volume Properties
Accessible surface: 521.379	Positive charged surface: 431.651	Negative charged surface: 89.7285	Volume: 300.25
Hydrophobic surface: 426.502	Hydrophilic surface: 94.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.