MMsINC Database Search


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

MMsINC code: MMs01647737

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C[NH+](C(C(=O)NCc1ccccc1)C)C

InChI:

InChI=1/C20H26N2O2/c1-4-24-19-12-10-18(11-13-19)15-22(3)16(2)20(23)21-14-17-8-6-5-7-9-17/h5-13,16H,4,14-15H2,1-3H3,(H,21,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2283 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.87721	SlogP: 2.3377	Reactive groups: 0

Topological Properties
Globularity: 0.0389508	Sterimol/B1: 2.87214	Sterimol/B2: 2.91142	Sterimol/B3: 4.32087
Sterimol/B4: 5.39142	Sterimol/L: 21.9079

Surface and Volume Properties
Accessible surface: 656.509	Positive charged surface: 452.253	Negative charged surface: 204.256	Volume: 351.5
Hydrophobic surface: 552.343	Hydrophilic surface: 104.166

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:

MMs01647736
ENAMINE-ZINC05938671