MMsINC Database Search


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

MMsINC code: MMs02404776

Type: Ionized
Formula: C₂₃H₂₆NO₂+

SMILES:

OC(C([NH+](Cc1ccccc1)CCO)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H25NO2/c25-17-16-24(18-19-10-4-1-5-11-19)22(20-12-6-2-7-13-20)23(26)21-14-8-3-9-15-21/h1-15,22-23,25-26H,16-18H2/p+1/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7076 kcal/mol

Physical Properties
Molecular Weight: 348.466 g/mol	logS: -4.36266	SlogP: 2.9961	Reactive groups: 0

Topological Properties
Globularity: 0.157469	Sterimol/B1: 3.39249	Sterimol/B2: 3.70567	Sterimol/B3: 4.44115
Sterimol/B4: 6.5927	Sterimol/L: 16.2279

Surface and Volume Properties
Accessible surface: 603.375	Positive charged surface: 411.319	Negative charged surface: 192.056	Volume: 373.875
Hydrophobic surface: 540.916	Hydrophilic surface: 62.459

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

search links for this molecule:

Parent related molecule:

MMs02404775
NCID-ZINC04777550