MMsINC Database Search


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

MMsINC code: MMs02109194

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1)c1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C17H24N2O2/c1-13-10-15-16(18-13)6-5-7-17(15)21-12-14(20)11-19-8-3-2-4-9-19/h5-7,10,14,18,20H,2-4,8-9,11-12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7964 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -2.46366	SlogP: 1.28482	Reactive groups: 0

Topological Properties
Globularity: 0.0321791	Sterimol/B1: 2.32231	Sterimol/B2: 3.30208	Sterimol/B3: 3.57255
Sterimol/B4: 8.32923	Sterimol/L: 16.4736

Surface and Volume Properties
Accessible surface: 580.762	Positive charged surface: 430.842	Negative charged surface: 144.512	Volume: 303.125
Hydrophobic surface: 502.469	Hydrophilic surface: 78.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02109193
KEYORGANICS-ZINC01405772