MMsINC Database Search


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MMsINC code: MMs02302530

Type: Neutral
Formula: C₂₀H₂₆N₂O₂+2

SMILES:

O=C(C)c1ccc[n+](c1)C(CCC([n+]1cc(ccc1)C(=O)C)C)C

InChI:

InChI=1/C20H26N2O2/c1-15(21-11-5-7-19(13-21)17(3)23)9-10-16(2)22-12-6-8-20(14-22)18(4)24/h5-8,11-16H,9-10H2,1-4H3/q+2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.278 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -2.08468	SlogP: 3.4602	Reactive groups: 0

Topological Properties
Globularity: 0.056127	Sterimol/B1: 2.314	Sterimol/B2: 3.11068	Sterimol/B3: 5.63821
Sterimol/B4: 6.18415	Sterimol/L: 19.8368

Surface and Volume Properties
Accessible surface: 628.958	Positive charged surface: 407.452	Negative charged surface: 221.506	Volume: 345
Hydrophobic surface: 467.383	Hydrophilic surface: 161.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.