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MMsINC code: MMs01182008

Type: Ionized
Formula: C₂₃H₂₇N₂O₄+

SMILES:

o1c(ccc1C[NH+](Cc1ccc(OC)cc1)Cc1ccccc1)C(=O)NOCC

InChI:

InChI=1/C23H26N2O4/c1-3-28-24-23(26)22-14-13-21(29-22)17-25(15-18-7-5-4-6-8-18)16-19-9-11-20(27-2)12-10-19/h4-14H,3,15-17H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1368 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -5.45051	SlogP: 3.554	Reactive groups: 0

Topological Properties
Globularity: 0.096649	Sterimol/B1: 3.43945	Sterimol/B2: 3.98891	Sterimol/B3: 5.03579
Sterimol/B4: 8.91497	Sterimol/L: 19.6886

Surface and Volume Properties
Accessible surface: 726.932	Positive charged surface: 486.163	Negative charged surface: 240.77	Volume: 402.125
Hydrophobic surface: 606.922	Hydrophilic surface: 120.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01182007
COMGENEX-ZINC06687658