MMsINC Database Search


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

MMsINC code: MMs01370521

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(Nc1ccc(cc1)CC)C([NH+]1CCc2c(C1)cccc2)C

InChI:

InChI=1/C20H24N2O/c1-3-16-8-10-19(11-9-16)21-20(23)15(2)22-13-12-17-6-4-5-7-18(17)14-22/h4-11,15H,3,12-14H2,1-2H3,(H,21,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3502 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.72859	SlogP: 2.48354	Reactive groups: 0

Topological Properties
Globularity: 0.0456747	Sterimol/B1: 3.0773	Sterimol/B2: 3.11445	Sterimol/B3: 3.87082
Sterimol/B4: 5.57094	Sterimol/L: 19.3383

Surface and Volume Properties
Accessible surface: 597.815	Positive charged surface: 396.422	Negative charged surface: 201.393	Volume: 332.5
Hydrophobic surface: 519.79	Hydrophilic surface: 78.025

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

MMs01370520
ENAMINE-ZINC03321695