MMsINC Database Search


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

MMsINC code: MMs00411955

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

OC1(CC[NH+](CC1C(=O)c1ccccc1)CC)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-2-21-14-13-20(23,17-11-7-4-8-12-17)18(15-21)19(22)16-9-5-3-6-10-16/h3-12,18,23H,2,13-15H2,1H3/p+1/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4548 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -3.56295	SlogP: 1.9933	Reactive groups: 0

Topological Properties
Globularity: 0.166116	Sterimol/B1: 3.44485	Sterimol/B2: 4.73383	Sterimol/B3: 4.8878
Sterimol/B4: 6.94305	Sterimol/L: 13.9493

Surface and Volume Properties
Accessible surface: 561.358	Positive charged surface: 366.271	Negative charged surface: 195.087	Volume: 323.625
Hydrophobic surface: 486.941	Hydrophilic surface: 74.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00411954
ASINEX-ZINC04952823