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MMsINC code: MMs01419849

Type: Neutral
Formula: C₂₃H₂₁N₂O₃+

SMILES:

O1CC[NH+](CC1)Cc1c2c(ccc1OC(=O)c1ccc(cc1)C#N)cccc2

InChI:

InChI=1/C23H20N2O3/c24-15-17-5-7-19(8-6-17)23(26)28-22-10-9-18-3-1-2-4-20(18)21(22)16-25-11-13-27-14-12-25/h1-10H,11-14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.04 kcal/mol

Physical Properties
Molecular Weight: 373.432 g/mol	logS: -5.86629	SlogP: 2.61218	Reactive groups: 0

Topological Properties
Globularity: 0.0825819	Sterimol/B1: 3.48972	Sterimol/B2: 3.61063	Sterimol/B3: 4.01713
Sterimol/B4: 7.35407	Sterimol/L: 18.4365

Surface and Volume Properties
Accessible surface: 613.485	Positive charged surface: 380.426	Negative charged surface: 225.928	Volume: 365.875
Hydrophobic surface: 494.47	Hydrophilic surface: 119.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01419850
ENAMINE-ZINC03400668