MMsINC Database Search


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

MMsINC code: MMs02339331

Type: Ionized
Formula: C₂₄H₃₆NO₂+

SMILES:

O(CCC)c1ccccc1CC([NH2+]C(Cc1ccccc1OCCC)C)C

InChI:

InChI=1/C24H35NO2/c1-5-15-26-23-13-9-7-11-21(23)17-19(3)25-20(4)18-22-12-8-10-14-24(22)27-16-6-2/h7-14,19-20,25H,5-6,15-18H2,1-4H3/p+1/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4053 kcal/mol

Physical Properties
Molecular Weight: 370.557 g/mol	logS: -4.80497	SlogP: 4.38974	Reactive groups: 0

Topological Properties
Globularity: 0.174282	Sterimol/B1: 2.5575	Sterimol/B2: 2.76164	Sterimol/B3: 6.09336
Sterimol/B4: 9.42426	Sterimol/L: 16.5598

Surface and Volume Properties
Accessible surface: 665.122	Positive charged surface: 476.129	Negative charged surface: 188.993	Volume: 417.75
Hydrophobic surface: 581.75	Hydrophilic surface: 83.372

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02339330
NCID-ZINC01712607