MMsINC Database Search


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

MMsINC code: MMs01925118

Type: Ionized
Formula: C₂₃H₂₇N₂O₂+

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C(=O)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H26N2O2/c1-27-19-7-8-20-21(15-24-22(20)14-19)23(26)16-25-11-9-18(10-12-25)13-17-5-3-2-4-6-17/h2-8,14-15,18,24H,9-13,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6742 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -4.6751	SlogP: 2.89677	Reactive groups: 0

Topological Properties
Globularity: 0.049374	Sterimol/B1: 3.01429	Sterimol/B2: 3.55987	Sterimol/B3: 4.12539
Sterimol/B4: 6.9531	Sterimol/L: 20.3937

Surface and Volume Properties
Accessible surface: 671.365	Positive charged surface: 466.44	Negative charged surface: 199.261	Volume: 379.25
Hydrophobic surface: 577.648	Hydrophilic surface: 93.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01925117
IBS-ZINC05156295