MMsINC Database Search


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

COMGENEX-ZINC04873454

MMsINC code: MMs01164361

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)C1CC1)CC=C

InChI:

InChI=1/C22H30N2O2/c1-3-13-26-17-22(25)16-24(20-10-11-20)15-21-9-6-12-23(21)14-19-8-5-4-7-18(19)2/h3-9,12,20,22,25H,1,10-11,13-17H2,2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6764 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -2.95262	SlogP: 2.48842	Reactive groups: 0

Topological Properties
Globularity: 0.0880587	Sterimol/B1: 3.24643	Sterimol/B2: 3.77392	Sterimol/B3: 4.8612
Sterimol/B4: 7.20456	Sterimol/L: 19.0943

Surface and Volume Properties
Accessible surface: 679.599	Positive charged surface: 463.779	Negative charged surface: 215.82	Volume: 388.375
Hydrophobic surface: 538.847	Hydrophilic surface: 140.752

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:

MMs01164360
COMGENEX-ZINC04873454