MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02180949

Type: Ionized
Formula: C₁₇H₂₈N₂O₂+2

SMILES:

O(C)c1cc2c(cc1O)C([NH+](CC2)C)C[NH+]1CCCCC1

InChI:

InChI=1/C17H26N2O2/c1-18-9-6-13-10-17(21-2)16(20)11-14(13)15(18)12-19-7-4-3-5-8-19/h10-11,15,20H,3-9,12H2,1-2H3/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2364 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -1.73189	SlogP: -0.32303	Reactive groups: 0

Topological Properties
Globularity: 0.105725	Sterimol/B1: 2.48448	Sterimol/B2: 2.55811	Sterimol/B3: 5.03845
Sterimol/B4: 7.37726	Sterimol/L: 16.3911

Surface and Volume Properties
Accessible surface: 548.958	Positive charged surface: 464.905	Negative charged surface: 84.0531	Volume: 310.5
Hydrophobic surface: 454.56	Hydrophilic surface: 94.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02180948
MDPI-ZINC03847427