MMsINC Database Search


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

MMsINC code: MMs02101869

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)CC1C(N(C1=O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H24N2O2/c1-16-7-9-18(10-8-16)23-20(17-5-3-2-4-6-17)19(21(23)24)15-22-11-13-25-14-12-22/h2-10,19-20H,11-15H2,1H3/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7578 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -3.7931	SlogP: 1.70972	Reactive groups: 0

Topological Properties
Globularity: 0.112426	Sterimol/B1: 2.88457	Sterimol/B2: 3.72904	Sterimol/B3: 4.19533
Sterimol/B4: 9.11205	Sterimol/L: 16.11

Surface and Volume Properties
Accessible surface: 614.558	Positive charged surface: 407.639	Negative charged surface: 181.753	Volume: 350.375
Hydrophobic surface: 558.407	Hydrophilic surface: 56.151

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:

MMs02101868
KEYORGANICS-ZINC01394076