MMsINC Database Search


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

CHEMDIV-ZINC04122053

MMsINC code: MMs00928042

Type: Ionized
Formula: C₂₄H₃₈NO₂+

SMILES:

O(CC(O)C[NH+](C1CCCCC1)C1CCCCC1)c1ccccc1CC=C

InChI:

InChI=1/C24H37NO2/c1-2-11-20-12-9-10-17-24(20)27-19-23(26)18-25(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h2,9-10,12,17,21-23,26H,1,3-8,11,13-16,18-19H2/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3125 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.573 g/mol	logS: -5.20666	SlogP: 3.70507	Reactive groups: 0

Topological Properties
Globularity: 0.0918455	Sterimol/B1: 3.63497	Sterimol/B2: 3.66695	Sterimol/B3: 4.45267
Sterimol/B4: 8.33441	Sterimol/L: 17.4601

Surface and Volume Properties
Accessible surface: 697.79	Positive charged surface: 518.086	Negative charged surface: 179.704	Volume: 412.75
Hydrophobic surface: 626.121	Hydrophilic surface: 71.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00928041
CHEMDIV-ZINC04122053