MMsINC Database Search


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

MMsINC code: MMs02643647

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

Oc1ccc(cc1)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H20N2O/c20-17-8-6-15(7-9-17)14-18-10-12-19(13-11-18)16-4-2-1-3-5-16/h1-9,20H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6134 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -2.74058	SlogP: 1.5637	Reactive groups: 0

Topological Properties
Globularity: 0.0659808	Sterimol/B1: 3.17384	Sterimol/B2: 3.4089	Sterimol/B3: 3.84563
Sterimol/B4: 5.04032	Sterimol/L: 16.9738

Surface and Volume Properties
Accessible surface: 525.345	Positive charged surface: 363.251	Negative charged surface: 162.094	Volume: 285.375
Hydrophobic surface: 446.684	Hydrophilic surface: 78.661

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

search links for this molecule:

Parent related molecule:

MMs02643646
PUBCHEM-ZINC00237521