MMsINC Database Search


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

ENAMINE-ZINC03309996

MMsINC code: MMs01363261

Type: Neutral
Formula: C₂₄H₂₉N₂O₃+

SMILES:

o1c2c(cc(OCC)cc2)c(C)c1C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H28N2O3/c1-3-28-20-9-10-22-21(15-20)17(2)23(29-22)24(27)25-19-11-13-26(14-12-19)16-18-7-5-4-6-8-18/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2597 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -5.8611	SlogP: 3.38362	Reactive groups: 0

Topological Properties
Globularity: 0.0526936	Sterimol/B1: 3.83833	Sterimol/B2: 3.87606	Sterimol/B3: 5.11435
Sterimol/B4: 6.54029	Sterimol/L: 22.144

Surface and Volume Properties
Accessible surface: 725.417	Positive charged surface: 507.955	Negative charged surface: 212.241	Volume: 402.5
Hydrophobic surface: 636.218	Hydrophilic surface: 89.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules

MMs01363262
ENAMINE-ZINC03309996